Performance evaluation method, device and equipment of two-dimensional MXene material for lithium ion battery thermal runaway gas detection and storage medium

Abstract

The invention discloses a performance evaluation method, device and equipment of a two-dimensional MXene material for lithium ion battery thermal runaway gas detection and a storage medium, and relates to the technical field of analog simulation. The performance evaluation method of the two-dimensional MXene material for lithium ion battery thermal runaway gas detection comprises the following steps: acquiring first structure data of a target two-dimensional MXene material and second structure data of multiple to-be-detected gas molecules released by lithium ion battery thermal runaway; calculating to obtain adsorption structure data, adsorption energy data and charge transfer quantity data; calculating charge density difference data, work function data, crystal track Hamiltonian layout function data and occupation function data according to the adsorption structure data; and generating an evaluation result of the adsorption performance and selectivity of the target two-dimensional MXene material on the to-be-detected gas molecules. The evaluation accuracy of the performance of the lithium ion battery thermal runaway gas detection material can be improved.

Description

Technical Field

[0001] This application relates to the field of simulation technology, and in particular to a method, apparatus, device, and storage medium for performance evaluation of two-dimensional MXene materials for detecting thermal runaway gases in lithium-ion batteries. Background Technology

[0002] Thermal runaway in lithium-ion batteries releases characteristic gases such as hydrogen and carbon monoxide, and early detection relies on high-performance gas sensing materials. Two-dimensional materials, such as two-dimensional transition metal carbonitrides (MXenes), are potential candidates, but their gas-sensing performance usually requires modification through doping or other methods to meet requirements. Currently, performance evaluation of these modified materials mainly relies on experiments, lacking a systematic method to predict their interactions with gases at the microscopic level and accurately assess their performance. Therefore, improving the accuracy of performance evaluation for gas detection materials in lithium-ion battery thermal runaway remains a problem to be solved.

[0003] The above content is only used to help understand the technical solution of this application and does not represent an admission that the above content is prior art. Summary of the Invention

[0004] The main objective of this application is to provide a method, apparatus, device, and storage medium for evaluating the performance of two-dimensional MXene materials for detecting thermal runaway gases in lithium-ion batteries, aiming to solve the technical problem of how to improve the accuracy of performance evaluation of materials for detecting thermal runaway gases in lithium-ion batteries.

[0005] To achieve the above objectives, this application proposes a performance evaluation method for two-dimensional MXene materials used in the detection of thermal runaway gases in lithium-ion batteries. The method includes: Acquire the first structural data of the target two-dimensional MXene material and the second structural data of various gas molecules to be tested released by the thermal runaway of lithium-ion batteries; Adsorption structure data, adsorption energy data, and charge transfer data are calculated based on the first structural data and the second structural data. Based on the adsorption structure data, calculate the charge density difference data, work function data, crystal orbital Hamiltonian layout function data, and occupancy function data; Based on the adsorption energy data, charge transfer data, charge density difference data, work function data, crystal orbital Hamiltonian layout function data, and occupancy function data, an evaluation result is generated of the adsorption performance and selectivity of the target two-dimensional MXene material for the gas molecules to be tested.

[0006] In one embodiment, the target two-dimensional MXene material comprises a modified MXene material with transition metal single-atom active sites on its surface, and the step of obtaining the first structural data of the target two-dimensional MXene material includes: Construct a substrate model with a single-layer crystal composed of molybdenum, titanium, carbon, and oxygen elements; At the surface sites of the substrate model, oxygen atoms are replaced with platinum or palladium atoms to construct a modified MXene material model with single-atom doping of transition metals on the surface; The first structural data is obtained based on the modified MXene material model.

[0007] In one embodiment, the step of calculating the adsorption structure data, adsorption energy data, and charge transfer amount data based on the first structure data and the second structure data includes: Based on the first structural data and the second structural data, an initial adsorption model is constructed for the target two-dimensional MXene material to adsorb the gas molecules to be tested. The initial adsorption model was subjected to geometric optimization calculations to obtain adsorption structure data; The adsorption energy data is calculated based on the total energy in the adsorption structure data, the first energy in the first structure data, and the second energy in the second structure data. Based on the adsorption structure data, the charge transfer data between the gas molecules to be tested and the target two-dimensional MXene material is calculated.

[0008] In one embodiment, the step of performing geometric optimization calculations on the initial adsorption model to obtain adsorption structure data includes: Receive energy convergence threshold, atomic force convergence threshold, and displacement convergence threshold; Using a generalized gradient approximation framework, the initial adsorption model is iteratively calculated using the energy convergence threshold, the atomic force convergence threshold, and the displacement convergence threshold as geometric optimization termination conditions to obtain adsorption structure data.

[0009] In one embodiment, the step of calculating charge density difference data, work function data, crystal orbital Hamiltonian layout function data, and occupancy function data based on the adsorption structure data includes: The total charge density is determined based on the adsorption structure data, and the first charge density corresponding to the first structure data and the second charge density corresponding to the second structure data are obtained. The charge density difference data is obtained based on the total charge density, the first charge density and the second structure data. The work function data is calculated based on the vacuum level energy and Fermi level energy corresponding to the adsorption structure data, and based on the vacuum level energy and the Fermi level energy. Based on the adsorption structure data, the crystal orbital Hamiltonian layout function between the target adsorbed atom in the gas molecule to be tested and the transition metal single atom active site in the target two-dimensional MXene material is calculated, and the crystal orbital Hamiltonian layout function is integrated to obtain the crystal orbital Hamiltonian layout function data. Based on the adsorption energy data, the occupancy probability of the gas molecules to be tested on the active sites on the material surface under preset temperature and preset pressure conditions is calculated, and the occupancy function data is obtained based on the occupancy probability.

[0010] In one embodiment, the step of calculating the occupancy probability of the gas molecules to be tested at active sites on the material surface under preset temperature and preset pressure conditions based on the adsorption energy data includes: The Gibbs free energy of each gas molecule to be tested adsorbed on the surface of the target two-dimensional MXene material is calculated based on the adsorption energy data. The adsorption equilibrium constants of each gas molecule to be tested are calculated based on the Gibbs free energy and the preset temperature. Based on the adsorption equilibrium constant and the preset gas pressure, the occupancy probability of each gas molecule to be tested at the active site is calculated under multiple gas competitive adsorption conditions.

[0011] In one embodiment, the step of generating an evaluation result of the adsorption performance and selectivity of the target two-dimensional MXene material for the gas molecules to be tested, based on the adsorption energy data, the charge transfer amount data, the charge density difference data, the work function data, the crystal orbital Hamiltonian layout function data, and the occupancy function data, includes: Based on the adsorption energy data and the crystal orbital Hamiltonian layout function data, the chemical bond strength between the target two-dimensional MXene material and the gas molecules to be tested is evaluated to obtain a first evaluation result; Based on the charge transfer amount data and the charge density difference data, the electron transfer during the adsorption process is evaluated to obtain a second evaluation result; Based on the work function data, the change in the electron binding ability of the target two-dimensional MXene material before and after adsorbing different test gas molecules is evaluated to obtain a third evaluation result; Based on the occupation function data, the preferential adsorption selectivity of the target two-dimensional MXene material for a variety of the test gas molecules under preset temperature and preset pressure conditions is evaluated to obtain a fourth evaluation result. The first evaluation result, the second evaluation result, the third evaluation result, and the fourth evaluation result are used to generate an evaluation result of the adsorption performance and selectivity of the target two-dimensional MXene material for the gas molecules to be tested.

[0012] Furthermore, to achieve the above objectives, this application also proposes a performance evaluation device for two-dimensional MXene materials used in the detection of thermal runaway gases in lithium-ion batteries. The performance evaluation device for two-dimensional MXene materials used in the detection of thermal runaway gases in lithium-ion batteries includes: The acquisition module is used to acquire the first structural data of the target two-dimensional MXene material and the second structural data of various gas molecules to be tested released during the thermal runaway of lithium-ion batteries. The calculation module is used to calculate the adsorption structure data, adsorption energy data, and charge transfer amount data based on the first structure data and the second structure data. The determination module is used to calculate charge density difference data, work function data, crystal orbital Hamiltonian layout function data, and occupancy function data based on the adsorption structure data. The evaluation module is used to generate evaluation results of the adsorption performance and selectivity of the target two-dimensional MXene material for the gas molecules to be tested, based on the adsorption energy data, the charge transfer amount data, the charge density difference data, the work function data, the crystal orbital Hamiltonian layout function data, and the occupancy function data.

[0013] Furthermore, to achieve the above objectives, this application also proposes a performance evaluation device for two-dimensional MXene materials used in the detection of thermal runaway gases in lithium-ion batteries. The device includes a memory, a processor, and a computer program stored in the memory and executable on the processor. The computer program is configured to implement the steps of the performance evaluation method for two-dimensional MXene materials used in the detection of thermal runaway gases in lithium-ion batteries as described above.

[0014] In addition, to achieve the above objectives, this application also proposes a storage medium, which is a computer-readable storage medium storing a computer program. When the computer program is executed by a processor, it implements the steps of the performance evaluation method for two-dimensional MXene materials for detecting thermal runaway gases in lithium-ion batteries as described above.

[0015] In addition, to achieve the above objectives, this application also provides a computer program product, which includes a computer program that, when executed by a processor, implements the steps of the performance evaluation method for two-dimensional MXene materials for detecting thermal runaway gases in lithium-ion batteries as described above.

[0016] This application provides a performance evaluation method for two-dimensional MXene materials used in the detection of thermal runaway gases in lithium-ion batteries. The method involves acquiring first structural data of the target two-dimensional MXene material and second structural data of various test gas molecules released during thermal runaway of lithium-ion batteries. Adsorption structure data, adsorption energy data, and charge transfer data are calculated based on the first and second structural data. Charge density difference data, work function data, crystal orbital Hamiltonian layout function data, and occupancy function data are calculated based on the adsorption structure data. Based on the adsorption energy data, charge transfer data, charge density difference data, work function data, crystal orbital Hamiltonian layout function data, and occupancy function data, an evaluation result of the adsorption performance and selectivity of the target two-dimensional MXene material for the test gas molecules is generated. This application comprehensively evaluates the performance of two-dimensional materials by acquiring the structural data of the target two-dimensional MXene material and the test gas molecules, and then calculating multi-dimensional key parameters including adsorption energy, charge transfer, work function, crystal orbital Hamiltonian layout function, and competitive adsorption occupancy function, thereby improving the accuracy of performance evaluation for materials used in the detection of thermal runaway gases in lithium-ion batteries. Attached Figure Description

[0017] The accompanying drawings, which are incorporated in and form part of this specification, illustrate embodiments consistent with this application and, together with the description, serve to explain the principles of this application.

[0018] To more clearly illustrate the technical solutions in the embodiments of this application or the prior art, the drawings used in the description of the embodiments or the prior art will be briefly introduced below. Obviously, for those skilled in the art, other drawings can be obtained based on these drawings without creative effort.

[0019] Figure 1 This is a schematic flowchart of Example 1 of the performance evaluation method for two-dimensional MXene materials used in the detection of thermal runaway gases in lithium-ion batteries according to this application. Figure 2 This is a schematic diagram of the intrinsic Mo2TiC2O2 monolayer geometry provided in Example 1 of the performance evaluation method for two-dimensional MXene materials used in the detection of thermal runaway gases in lithium-ion batteries according to this application. Figure 3 This is a schematic diagram of a Mo2TiC2O2 monolayer structure containing oxygen vacancies provided in Example 1 of the performance evaluation method for the two-dimensional MXene material used in the detection of thermal runaway gases in lithium-ion batteries in this application. Figure 4 This is a schematic diagram of the TM-Mo2TiC2O2 monolayer structure provided in Example 1 of the performance evaluation method for two-dimensional MXene materials used in the detection of thermal runaway gases in lithium-ion batteries in this application. Figure 5 This is a flowchart illustrating Example 2 of the performance evaluation method for two-dimensional MXene materials used in the detection of thermal runaway gases in lithium-ion batteries, as provided in this application. Figure 6 This is a schematic diagram of the charge density difference after CO gas adsorption by Mo2TiC2O2 modified with transition metal Pt adsorbed, provided in Example 2 of the performance evaluation method for the two-dimensional MXene material used in the detection of thermal runaway gases in lithium-ion batteries according to this application. Figure 7 This is a schematic diagram of the charge density difference after CO gas adsorption by Mo2TiC2O2 modified with transition metal Pd after performance evaluation of two-dimensional MXene material for detecting thermal runaway gas in lithium-ion batteries, as provided in Example 2 of the performance evaluation method for the two-dimensional MXene material used in lithium-ion battery thermal runaway gas detection in this application. Figure 8 This is a schematic diagram of the work function results of Mo2TiC2O2 modified with transition metal Pt provided in Example 2 of the performance evaluation method for two-dimensional MXene materials used in the detection of thermal runaway gases in lithium-ion batteries according to this application. Figure 9 This is a schematic diagram of the work function results of Mo2TiC2O2 modified with transition metal Pd, provided in Example 2 of the performance evaluation method for two-dimensional MXene materials used in the detection of thermal runaway gases in lithium-ion batteries according to this application. Figure 10 This is a schematic diagram of the -COHP curve of intrinsic Mo2TiC2O2 when adsorbing hydrogen, provided in Example 2 of the performance evaluation method of two-dimensional MXene material for detecting thermal runaway gas in lithium-ion batteries in this application. Figure 11 This is a schematic diagram of the -COHP curve of Mo2TiC2O2 modified with transition metal Pt during hydrogen adsorption, provided in Example 2 of the performance evaluation method of two-dimensional MXene material for detecting thermal runaway gases in lithium-ion batteries in this application. Figure 12 This is a schematic diagram of the -COHP curve of Mo2TiC2O2 modified with transition metal Pd when adsorbing hydrogen, provided in Example 2 of the performance evaluation method of the two-dimensional MXene material for detecting thermal runaway gas in lithium-ion batteries in this application. Figure 13 This is a schematic diagram of the ICHP values ​​of different Mo2TiC2O2 adsorbing hydrogen gas, provided in Example 2 of the performance evaluation method of the two-dimensional MXene material for detecting thermal runaway gas in lithium-ion batteries in this application. Figure 14 This is a schematic diagram of the occupied state function results of Mo2TiC2O2 modified with transition metal Pt provided in Example 2 of the performance evaluation method for two-dimensional MXene materials used in the detection of thermal runaway gases in lithium-ion batteries according to this application. Figure 15This is a schematic diagram of the occupied state function results of Mo2TiC2O2 modified with transition metal Pd, provided in Example 2 of the performance evaluation method for two-dimensional MXene materials used in the detection of thermal runaway gases in lithium-ion batteries according to this application. Figure 16 This is a schematic diagram of the module structure of a performance evaluation device for two-dimensional MXene material used for detecting thermal runaway gases in lithium-ion batteries, as described in an embodiment of this application. Figure 17 This is a schematic diagram of the hardware operating environment involved in the performance evaluation method of two-dimensional MXene material for detecting thermal runaway gases in lithium-ion batteries, as described in this application embodiment.

[0020] The purpose, features, and advantages of this application will be further explained in conjunction with the embodiments and with reference to the accompanying drawings. Detailed Implementation

[0021] It should be understood that the specific embodiments described herein are merely illustrative of the technical solutions of this application and are not intended to limit this application.

[0022] To better understand the technical solution of this application, a detailed description will be provided below in conjunction with the accompanying drawings and specific implementation methods.

[0023] This application obtains first structural data of the target two-dimensional MXene material and second structural data of various test gas molecules released during thermal runaway of a lithium-ion battery; based on the first and second structural data, it calculates adsorption structure data, adsorption energy data, and charge transfer data; based on the adsorption structure data, it calculates charge density difference data, work function data, crystal orbital Hamiltonian layout function data, and occupancy function data; based on the adsorption energy data, charge transfer data, charge density difference data, work function data, crystal orbital Hamiltonian layout function data, and occupancy function data, it generates an evaluation result of the adsorption performance and selectivity of the target two-dimensional MXene material for the test gas molecules.

[0024] Thermal runaway in lithium-ion batteries releases characteristic gases such as hydrogen and carbon monoxide, and early detection relies on high-performance gas sensing materials. Two-dimensional materials, such as two-dimensional transition metal carbonitrides (MXenes), are potential candidates, but their gas-sensing performance usually requires modification through doping or other methods to meet requirements. Currently, performance evaluation of these modified materials mainly relies on experiments, lacking a systematic method to predict their interactions with gases at the microscopic level and accurately assess their performance. Therefore, improving the accuracy of performance evaluation for gas detection materials in lithium-ion battery thermal runaway remains a problem to be solved.

[0025] This application obtains structural data of the target two-dimensional MXene material and the gas molecules to be tested, and then calculates key parameters in multiple dimensions, including adsorption energy, charge transfer, work function, crystal orbital Hamiltonian layout function and competitive adsorption occupancy function, to comprehensively evaluate the performance of the two-dimensional material, thereby improving the accuracy of performance evaluation of materials for detecting thermal runaway gases in lithium-ion batteries.

[0026] Based on this, embodiments of this application provide a performance evaluation method for two-dimensional MXene materials used for detecting thermal runaway gases in lithium-ion batteries, referring to... Figure 1 , Figure 1 This is a flowchart illustrating the first embodiment of the performance evaluation method for two-dimensional MXene materials used in the detection of thermal runaway gases in lithium-ion batteries according to this application.

[0027] In this embodiment, the performance evaluation method for the two-dimensional MXene material used for detecting thermal runaway gases in lithium-ion batteries includes steps S10 to S40: Step S10: Obtain the first structural data of the target two-dimensional MXene material and the second structural data of various test gas molecules released during the thermal runaway of the lithium-ion battery; It should be noted that the executing entity in this embodiment can be a computing service device with data processing, network communication, and program execution functions, such as a tablet computer, personal computer, or mobile phone, or an electronic device capable of performing the above functions, or a performance evaluation device for two-dimensional MXene materials used for detecting thermal runaway gases in lithium-ion batteries. The following description uses a performance evaluation device for two-dimensional MXene materials used for detecting thermal runaway gases in lithium-ion batteries as an example to illustrate this embodiment and the subsequent embodiments.

[0028] It should be noted that the first structural data is digital information describing the microscopic atomic arrangement of the material. The gas molecules to be tested specifically refer to several key gases most commonly released during thermal runaway of lithium-ion batteries, such as hydrogen (H2), carbon monoxide (CO), carbon dioxide (CO2), methane (CH4), and ethylene (C2H4). The second structural data is digital information describing the geometric configuration of these gas molecules.

[0029] In one feasible approach, the target two-dimensional MXene material includes a modified MXene material with transition metal single-atom active sites on its surface. The step of obtaining the first structural data of the target two-dimensional MXene material includes: constructing a substrate model with a monolayer crystal composed of molybdenum, titanium, carbon, and oxygen elements; replacing oxygen atoms with platinum or palladium atoms at the surface sites of the substrate model to construct a modified MXene material model with transition metal single-atom doping on its surface; and obtaining the first structural data based on the modified MXene material model.

[0030] It should be noted that MXene is a two-dimensional transition metal carbide, nitride, or carbonitride, with the general formula M. n+1 X n T x Where M is an early transition metal element; X is carbon and / or nitrogen, n is usually 1, 2 or 3, representing the number of layers of X in the layer; T x The MXene is a surface-terminating functional group. In this embodiment, the MXene is Mo2TiC2O2. Based on the crystallographic parameters of Mo2TiC2O2, a pure and complete monolayer atomic structure model is constructed in materials simulation software; this is the substrate model. Then, oxygen atoms at specific positions on the surface of the substrate model are selected and replaced with transition metal TM atoms, such as platinum (Pt) or palladium (Pd), to obtain TM-Mo2TiC2O2. This process, by editing the atom types, constructs a modified MXene material model with highly active single-atom sites. (See reference...) Figure 2 , Figure 3 as well as Figure 4 , Figure 2 This is a schematic diagram of the geometric structure of an intrinsic Mo2TiC2O2 monolayer. Figure 3 This is a schematic diagram of a Mo2TiC2O2 monolayer structure containing oxygen vacancies. Figure 4 This is a schematic diagram of the TM-Mo2TiC2O2 single-layer structure.

[0031] Finally, the modified MXene material model is output or converted into digital data containing all atomic types and three-dimensional coordinate information, which is the required first structural data.

[0032] Step S20: Calculate the adsorption structure data, adsorption energy data, and charge transfer amount data based on the first structure data and the second structure data; It should be noted that adsorption structure data describes the atomic three-dimensional coordinates and properties of the entire composite system (material and gas) after gas molecules are stably adsorbed onto the material surface. Adsorption energy data is an energy value used to quantitatively measure the strength of the bond between gas molecules and the material surface; a larger negative value generally indicates a more stable bond. Charge transfer data quantitatively describes the net number of electrons transferred from gas molecules to the material surface (or vice versa) during adsorption, and is an important indicator for determining the type of interaction.

[0033] In one feasible approach, the step of calculating adsorption structure data, adsorption energy data, and charge transfer data based on the first structural data and the second structural data includes: constructing an initial adsorption model of the target two-dimensional MXene material adsorbing the gas molecules to be tested based on the first structural data and the second structural data; performing geometric optimization calculations on the initial adsorption model to obtain adsorption structure data; calculating adsorption energy data based on the total energy in the adsorption structure data, the first energy in the first structural data, and the second energy in the second structural data; and calculating the charge transfer data between the gas molecules to be tested and the target two-dimensional MXene material based on the adsorption structure data.

[0034] It should be noted that, based on the first and second structural data, the gas molecule model is placed near the surface active sites of the modified MXene material model, such as TM-Mo2TiC2O2, at a certain initial distance and orientation. TM represents a transition metal (such as Pt), forming an initial adsorption system, i.e., the initial adsorption model. Geometric structure optimization calculation refers to automatically adjusting the positions of all atoms in the initial adsorption model through calculation to find the stable structure with the lowest energy and force balance in the entire system. The most stable atomic configuration obtained after optimization, and the corresponding data for this atomic configuration, are the adsorption structure data. The adsorption energy calculation process is as follows:

[0035] in, For adsorption energy, The total energy optimized for thermal runaway gas molecules in MXene-based transition metal single-atom adsorbed lithium-ion batteries. The total energy is the optimized MXene-based transition metal single-atom TM-Mo2TiC2O2 structure. This represents the total energy of the optimized thermal runaway gas molecules in a lithium-ion battery.

[0036] The calculation process for charge transfer is as follows: Q T = Q sys Q sys gas in, Q M It is the amount of charge transferred. Q sys This represents the total charge of the gas molecules before adsorption. Q sys gasThis represents the total charge of the gas molecules after adsorption; if Q M >0 indicates that charge has transferred from gas molecules to the TM-Mo2TiC2O2 surface; if Q M If the value is less than 0, it indicates that the charge has been transferred from the adsorption substrate to the gas molecules.

[0037] In one feasible approach, the step of performing geometric optimization calculations on the initial adsorption model to obtain adsorption structure data includes: receiving an energy convergence threshold, an atomic force convergence threshold, and a displacement convergence threshold; using a generalized gradient approximation framework, and using the energy convergence threshold, the atomic force convergence threshold, and the displacement convergence threshold as geometric optimization termination conditions, iteratively calculating the initial adsorption model to obtain adsorption structure data.

[0038] It should be noted that the energy convergence threshold can be 1×10⁻⁶. -6 Ha indicates that convergence is considered to occur when the total energy change of the system between two consecutive iterations is less than this value; the maximum atomic force threshold is 1×10⁻⁶. -3 Ha·Å -1 This means that the force on each atom must be less than this value; the maximum atomic displacement threshold is 5 × 10⁻⁶. -3 Å represents the maximum displacement of atoms, which must be less than this value. Specifically, the Generalized Gradient Approximation (GGA) framework is employed. The GGA is a mainstream approximation method in first-principles calculations for handling electron-electron interactions, achieving a good balance between computational accuracy and efficiency. The system repeatedly calculates the system's energy and atomic forces based on the GGA framework, moving atoms according to the forces until all convergence thresholds are met. The resulting stable structure is the adsorption structure data.

[0039] Step S30: Calculate the charge density difference data, work function data, crystal orbital Hamiltonian layout function data, and occupancy function data based on the adsorption structure data; It should be noted that charge density difference (CDD) data can show the spatial redistribution of the electron cloud before and after adsorption. Work function data describes the minimum energy required for an electron to escape from the material surface, and its changes can be correlated with changes in the material's electrical properties. Crystal Orbital Hamilton Populations (COHP) data includes -COHP function values ​​and their integral values ​​(-ICOHP), where -ICOHP is used to quantitatively analyze the strength and nature of bonding between gas molecules and specific atoms on the material surface. Occupation function data is a probability value based on statistical thermodynamics, used to predict the priority of different gas molecules occupying active sites on the material surface under mixed gas environments and specific operating conditions.

[0040] Step S40: Based on the adsorption energy data, charge transfer data, charge density difference data, work function data, crystal orbital Hamiltonian layout function data, and occupancy function data, generate an evaluation result of the adsorption performance and selectivity of the target two-dimensional MXene material for the gas molecules to be tested.

[0041] It should be noted that by correlating and comprehensively analyzing all the obtained microscopic parameters, a qualitative and quantitative evaluation result can be generated. The evaluation result includes data such as the order of adsorption strength of the material for different gases, whether the interaction is physical adsorption or chemical adsorption, and how the electrical properties of the material are expected to change after adsorption, thus completing a comprehensive evaluation of the material's performance.

[0042] In one feasible approach, the step of generating an evaluation result of the adsorption performance and selectivity of the target two-dimensional MXene material for the test gas molecules based on the adsorption energy data, the charge transfer amount data, the charge density difference data, the work function data, the crystal orbital Hamiltonian layout function data, and the occupancy function data includes: evaluating the chemical bond strength between the target two-dimensional MXene material and the test gas molecules based on the adsorption energy data and the crystal orbital Hamiltonian layout function data to obtain a first evaluation result; and evaluating the electron transfer during the adsorption process based on the charge transfer amount data and the charge density difference data to obtain a second evaluation result. The second evaluation result; based on the work function data, the change in the electron binding ability of the target two-dimensional MXene material before and after adsorbing different test gas molecules is evaluated to obtain the third evaluation result; based on the occupancy function data, the preferential adsorption selectivity of the target two-dimensional MXene material for various test gas molecules under preset temperature and preset pressure conditions is evaluated to obtain the fourth evaluation result; the first evaluation result, the second evaluation result, the third evaluation result, and the fourth evaluation result are combined to generate the evaluation result of the adsorption performance and selectivity of the target two-dimensional MXene material for the test gas molecules.

[0043] It should be noted that the adsorption stability and bonding strength of different gas-material systems are ranked and compared by comprehensively analyzing the numerical values ​​of adsorption energy data and crystal orbital Hamiltonian layout function data (i.e., -COHP integral values). For example, conclusions such as "the material has the most negative adsorption energy for CO, and the -ICOHP value of the TM-CO bond is the largest, indicating that its adsorption effect is the strongest" can be drawn, which are the first evaluation results.

[0044] It should be noted that by combining charge transfer data (positive and negative values) and charge density difference data, it is necessary to clarify whether electrons flow from the gas to the material or vice versa during adsorption, and to identify the main accumulation / depletion regions of electrons in space. For example, "CO transferred approximately 0.07 electrons to the material surface, and the charge density difference map shows that electrons accumulated near Pt atoms." This is the second evaluation result.

[0045] It should be noted that the analysis of work function data specifically compares the changes (ΔΦ) in work function before and after the adsorption of different gases. The magnitude and sign of the change ΔΦ reflect the degree to which the material surface alters its ability to bind internal electrons, which is directly related to the potential changes in conductivity when the material is used as a resistive sensor. For example, "the work function decreased by 0.8 eV after CO adsorption, indicating a significant change in the material's electrical properties." This is the third evaluation result.

[0046] It should be noted that, based on occupancy function data, the occupancy probability of each gas molecule on the material surface is directly read under a set temperature and pressure mixing environment. The gas with the highest probability is the gas with the highest preferential adsorption selectivity. For example, "at 200°C and typical partial pressure conditions, the occupancy probability of CO is 99%, far higher than other gases." This is the fourth evaluation result.

[0047] Understandably, the above four evaluation results are integrated and correlated to form a comprehensive report. This report not only provides a quantitative performance ranking (such as the highest selectivity for CO), but also explains the reasons for the performance differences from multiple microscopic mechanism levels, such as adsorption strength, electron transfer, electrical response, and competitive adsorption, ultimately forming a comprehensive, in-depth, and quantitative evaluation result of the material's gas-sensing performance.

[0048] This embodiment acquires the first structural data of the target two-dimensional MXene material and the second structural data of various test gas molecules released during thermal runaway of lithium-ion batteries. Based on the first and second structural data, adsorption structure data, adsorption energy data, and charge transfer data are calculated. Based on the adsorption structure data, charge density difference data, work function data, crystal orbital Hamiltonian layout function data, and occupancy function data are calculated. Based on the adsorption energy data, charge transfer data, charge density difference data, work function data, crystal orbital Hamiltonian layout function data, and occupancy function data, an evaluation result of the adsorption performance and selectivity of the target two-dimensional MXene material for the test gas molecules is generated. This embodiment comprehensively evaluates the performance of two-dimensional materials by acquiring the structural data of the target two-dimensional MXene material and the test gas molecules, and then calculating multi-dimensional key parameters including adsorption energy, charge transfer, work function, crystal orbital Hamiltonian layout function, and competitive adsorption occupancy function, thereby improving the accuracy of performance evaluation for materials used in detecting gases released during thermal runaway of lithium-ion batteries.

[0049] Based on the first embodiment of this application, in the second embodiment of this application, the content that is the same as or similar to that in the first embodiment described above can be referred to the above description, and will not be repeated hereafter. Based on this, please refer to... Figure 5 Step S30 also includes steps S301 to S304: Step S301: Determine the total charge density based on the adsorption structure data, and obtain the first charge density corresponding to the first structure data and the second charge density corresponding to the second structure data. Obtain the charge density difference data based on the total charge density, the first charge density, and the second structure data. It should be noted that the formula for calculating the charge density difference is:

[0050] in, Indicates the charge density difference, This indicates the charge density of TM-Mo2TiC2O2 after adsorption of the target gas. This indicates the charge density of TM-Mo2TiC2O2 after adsorption of the target gas. This represents the charge density of the target gas itself. After calculation, a charge density difference map is generated to visualize the electron redistribution. (See reference.) Figure 6 and Figure 7 , Figure 6 This is a schematic diagram showing the charge density difference after Pt-modified Mo2TiC2O2 adsorbs CO gas. Figure 7 A schematic diagram of the charge density difference after CO gas is adsorbed on Mo2TiC2O2 modified with transition metal Pd.

[0051] Step S302: Calculate the work function data based on the vacuum level energy and Fermi level energy corresponding to the adsorption structure data; It should be noted that this can be used as a reference. Figure 8 and Figure 9 , Figure 8 This is a schematic diagram showing the work function of Mo2TiC2O2 modified with the transition metal Pt. Figure 9 This diagram illustrates the work function of Pd-modified Mo2TiC2O2. Based on the adsorption structure data, the work function was calculated on the surface of the pure MXene-based transition metal single-atom material before gas molecule adsorption, and after adsorption of different lithium-ion battery thermal runaway gas molecules. The vacuum energy level was obtained by analyzing the electrostatic potential surface of the system, and the work function was calculated using the Fermi level position. The work function was calculated using the following formula: Φ = E vac E Fermi Among them, E vac For vacuum energy level, E Fermi This refers to the Fermi level of the system.

[0052] Step S303: Calculate the crystal orbital Hamiltonian layout function between the target adsorbed atom in the gas molecule to be tested and the transition metal single atom active site in the target two-dimensional MXene material based on the adsorption structure data, and integrate the crystal orbital Hamiltonian layout function to obtain the crystal orbital Hamiltonian layout function data. It should be noted that, for the optimized adsorption structure, the target adsorbed atoms and the MXene-based central transition metal atoms in the thermal runaway gas of the lithium-ion battery are set as COHP objects, and the COHP values ​​are calculated. Based on the COHP calculation results, -COHP curves of lithium-ion battery thermal runaway gas molecules at different MXene-based transition metal single-atom sites are plotted, and the curves are integrated from -∞ to 0.

[0053] Where -ICOHP is the integral value and E is the energy value. The integral value is the crystal orbital Hamiltonian layout function data. (See reference...) Figure 10 , Figure 11 , Figure 12 as well as Figure 13 . Figure 10 This is a schematic diagram of the -COHP curve of intrinsic Mo2TiC2O2 when adsorbing hydrogen. Figure 11 This is a schematic diagram of the -COHP curve of Mo2TiC2O2 modified with transition metal Pt during hydrogen adsorption. Figure 12 This is a schematic diagram of the -COHP curve of Mo2TiC2O2 modified with transition metal Pd during hydrogen adsorption. Figure 13 A schematic diagram showing the ICHP values ​​of different Mo2TiC2O2 adsorbing hydrogen.

[0054] Step S304: Calculate the occupancy probability of the gas molecules to be tested on the active sites on the material surface under preset temperature and preset pressure conditions based on the adsorption energy data, and obtain the occupancy function data according to the occupancy probability.

[0055] It should be noted that the occupancy function describes the surface coverage of each gas during competitive adsorption in a gas mixture. Its calculation requires first obtaining adsorption energy data, then converting it into the adsorption Gibbs free energy change through thermodynamic relationships. Next, considering different temperatures, partial pressures of each gas, and other conditions, the relevant statistical thermodynamic formulas are substituted into the calculation to finally obtain the occupancy probability of each gas molecule, i.e., the occupancy function data. Here, the preset pressure is a fixed, manually set pressure value, while the preset temperature refers to different temperatures simulated by the system within a temperature range.

[0056] In one feasible approach, the step of calculating the occupancy probability of the gas molecules to be tested at active sites on the material surface under preset temperature and preset pressure conditions based on the adsorption energy data includes: calculating the Gibbs free energy of each gas molecule to be tested adsorbed on the surface of the target two-dimensional MXene material based on the adsorption energy data; calculating the adsorption equilibrium constant corresponding to each gas molecule to be tested based on the Gibbs free energy and the preset temperature; and calculating the occupancy probability of each gas molecule to be tested at active sites under multiple gas competitive adsorption conditions based on the adsorption equilibrium constant and the preset pressure.

[0057] It should be noted that the schematic diagram of the occupied state function results when the concentrations of the five thermal runaway gases in the gas mixture are all 1 ppm at different temperatures can be found in the following diagram. Figure 14 and Figure 15 , Figure 14 This is a schematic diagram showing the occupied state function results of Pt-modified Mo2TiC2O2. Figure 15 This is a schematic diagram of the occupied state function results for Pd-modified Mo2TiC2O2. Based on the adsorption structure data, the competitive adsorption occupied state function of thermal runaway gas molecules in lithium-ion batteries on the surface of MXene-based transition metal single-atom materials was calculated. The specific calculation process is as follows:

[0058]

[0059]

[0060] Ideally, one active site can only adsorb one gas molecule. K i It is a gas i The equilibrium constant, P i It is a gas i The partial pressure. ΔG ads,i To absorb the Gibbs free energy, at that time, ΔG ads,i <0 indicates that the adsorption process is spontaneous. ΔG ads,i The larger the absolute value, the easier the adsorption behavior is to occur. K The larger the value. k B Boltzmann's constant, K This indicates absolute temperature. E ele For the adsorption model electron energy, E ZPE Zero-point vibrational energy is used to represent the energy correction produced when an atom is still vibrating at 0 K; E hcc This indicates the transition state heat capacity correction. S It is the vibrational entropy of the adsorption system. G sub It is the Gibbs free energy of the modified material before adsorption. E ele-gas It is the electron energy of an isolated gaseous adsorbate molecule. G amd It is a correction to the free energy of gaseous molecules. k B T ln (p / p0 ) The goal is to correct the free energy under standard conditions to the actual partial pressure. p Down, p 0 is the standard atmosphere. p This represents the actual voltage distribution.

[0061] This embodiment determines the total charge density based on the adsorption structure data, and obtains the first charge density corresponding to the first structure data and the second charge density corresponding to the second structure data. Charge density difference data is obtained based on the total charge density, the first charge density, and the second structure data. Work function data is calculated based on the vacuum energy and Fermi level energy corresponding to the adsorption structure data. The Hamiltonian of the crystal orbitals between the target adsorbed atoms in the test gas molecule and the transition metal single-atom active sites in the target two-dimensional MXene material is calculated based on the adsorption structure data, and the Hamiltonian of the crystal orbitals is integrated to obtain Hamiltonian of the crystal orbitals data. The occupancy probability of the active sites on the material surface under preset pressure conditions is calculated based on the adsorption energy data, and occupancy function data is obtained based on the occupancy probability. This embodiment achieves a comprehensive quantitative analysis of the properties of sensitive materials, from electron transfer, surface regulation, bonding nature to actual selectivity, by simultaneously calculating and correlating four key microscopic parameters: charge density difference, work function change, bonding strength, and competitive adsorption probability (occupancy function).

[0062] This application also provides a performance evaluation device for two-dimensional MXene materials used in the detection of thermal runaway gases in lithium-ion batteries. Please refer to [link / reference needed]. Figure 16 The performance evaluation device for two-dimensional MXene materials used in lithium-ion battery thermal runaway gas detection includes: The acquisition module 10 is used to acquire the first structural data of the target two-dimensional MXene material and the second structural data of various gas molecules to be tested released by the thermal runaway of the lithium-ion battery. The calculation module 20 is used to calculate the adsorption structure data, adsorption energy data, and charge transfer amount data based on the first structure data and the second structure data. The determination module 30 is used to calculate charge density difference data, work function data, crystal orbital Hamiltonian layout function data, and occupancy function data based on the adsorption structure data. Evaluation module 40 is used to generate evaluation results of the adsorption performance and selectivity of the target two-dimensional MXene material for the gas molecules to be tested, based on the adsorption energy data, the charge transfer amount data, the charge density difference data, the work function data, the crystal orbital Hamiltonian layout function data, and the occupancy function data.

[0063] This embodiment acquires the first structural data of the target two-dimensional MXene material and the second structural data of various test gas molecules released during thermal runaway of lithium-ion batteries. Based on the first and second structural data, adsorption structure data, adsorption energy data, and charge transfer data are calculated. Based on the adsorption structure data, charge density difference data, work function data, crystal orbital Hamiltonian layout function data, and occupancy function data are calculated. Based on the adsorption energy data, charge transfer data, charge density difference data, work function data, crystal orbital Hamiltonian layout function data, and occupancy function data, an evaluation result of the adsorption performance and selectivity of the target two-dimensional MXene material for the test gas molecules is generated. This embodiment comprehensively evaluates the performance of two-dimensional materials by acquiring the structural data of the target two-dimensional MXene material and the test gas molecules, and then calculating multi-dimensional key parameters including adsorption energy, charge transfer, work function, crystal orbital Hamiltonian layout function, and competitive adsorption occupancy function, thereby improving the accuracy of performance evaluation for materials used in detecting gases released during thermal runaway of lithium-ion batteries.

[0064] In one embodiment, the acquisition module 10 is further configured to construct a substrate model consisting of a single-layer crystal composed of molybdenum, titanium, carbon, and oxygen elements; at the surface sites of the substrate model, oxygen atoms are replaced with platinum atoms or palladium atoms to construct a modified MXene material model with single-atom doping of transition metals on the surface; and first structural data are obtained based on the modified MXene material model.

[0065] In one embodiment, the calculation module 20 is further configured to: construct an initial adsorption model of the target two-dimensional MXene material adsorbing the gas molecules to be tested based on the first structural data and the second structural data; perform geometric optimization calculations on the initial adsorption model to obtain adsorption structural data; calculate adsorption energy data based on the total energy in the adsorption structural data, the first energy in the first structural data, and the second energy in the second structural data; and calculate the charge transfer data between the gas molecules to be tested and the target two-dimensional MXene material based on the adsorption structural data.

[0066] In one embodiment, the calculation module 20 is further configured to receive an energy convergence threshold, an atomic force convergence threshold, and a displacement convergence threshold; and to iteratively calculate the initial adsorption model using a generalized gradient approximation framework, with the energy convergence threshold, the atomic force convergence threshold, and the displacement convergence threshold as geometric optimization termination conditions, to obtain adsorption structure data.

[0067] In one embodiment, the determining module 30 is further configured to: determine the total charge density based on the adsorption structure data; obtain the first charge density corresponding to the first structure data and the second charge density corresponding to the second structure data; obtain charge density difference data based on the total charge density, the first charge density, and the second structure data; calculate work function data based on the vacuum energy level and Fermi energy corresponding to the adsorption structure data; calculate the crystal orbital Hamiltonian layout function between the target adsorbed atom in the gas molecule to be tested and the transition metal single-atom active site in the target two-dimensional MXene material based on the adsorption structure data; integrate the crystal orbital Hamiltonian layout function to obtain crystal orbital Hamiltonian layout function data; calculate the occupancy probability of the gas molecule to be tested on the active site on the material surface under preset temperature and preset pressure conditions based on the adsorption energy data; and obtain occupancy function data based on the occupancy probability.

[0068] In one embodiment, the determining module 30 is further configured to calculate the Gibbs free energy of each of the gas molecules to be tested adsorbed on the surface of the target two-dimensional MXene material based on the adsorption energy data; calculate the adsorption equilibrium constant corresponding to each of the gas molecules to be tested based on the Gibbs free energy and the preset temperature; and calculate the occupancy probability of each gas molecule to be tested at the active site under multiple gas competitive adsorption conditions based on the adsorption equilibrium constant and the preset gas pressure.

[0069] In one embodiment, the evaluation module 40 is further configured to: evaluate the chemical bond strength between the target two-dimensional MXene material and the test gas molecules based on the adsorption energy data and the crystal orbital Hamiltonian layout function data, to obtain a first evaluation result; evaluate the electron transfer during the adsorption process based on the charge transfer data and the charge density difference data, to obtain a second evaluation result; evaluate the change in the electron binding ability of the target two-dimensional MXene material before and after adsorbing different test gas molecules based on the work function data, to obtain a third evaluation result; evaluate the preferential adsorption selectivity of the target two-dimensional MXene material for multiple test gas molecules under preset temperature and preset pressure conditions based on the occupancy function data, to obtain a fourth evaluation result; and generate an evaluation result of the adsorption performance and selectivity of the target two-dimensional MXene material for the test gas molecules by combining the first evaluation result, the second evaluation result, the third evaluation result, and the fourth evaluation result.

[0070] The performance evaluation device for two-dimensional MXene materials used in lithium-ion battery thermal runaway gas detection provided in this application employs the performance evaluation method for two-dimensional MXene materials used in lithium-ion battery thermal runaway gas detection described in the above embodiments, and can solve the technical problem of how to improve the accuracy of performance evaluation for lithium-ion battery thermal runaway gas detection materials. Compared with the prior art, the beneficial effects of the performance evaluation device for two-dimensional MXene materials used in lithium-ion battery thermal runaway gas detection provided in this application are the same as the beneficial effects of the performance evaluation method for two-dimensional MXene materials used in lithium-ion battery thermal runaway gas detection provided in the above embodiments, and other technical features in the performance evaluation device for two-dimensional MXene materials used in lithium-ion battery thermal runaway gas detection are the same as those disclosed in the methods of the above embodiments, and will not be repeated here.

[0071] This application provides a performance evaluation device for two-dimensional MXene materials used in the detection of thermal runaway gases in lithium-ion batteries. The performance evaluation device for two-dimensional MXene materials used in the detection of thermal runaway gases in lithium-ion batteries includes: at least one processor; and a memory communicatively connected to the at least one processor; wherein the memory stores instructions executable by the at least one processor, and the instructions are executed by the at least one processor to enable the at least one processor to perform the performance evaluation method for two-dimensional MXene materials used in the detection of thermal runaway gases in lithium-ion batteries as described in Embodiment 1 above.

[0072] The following is for reference. Figure 17 This document illustrates a structural schematic diagram of a performance evaluation device for two-dimensional MXene materials suitable for implementing the thermal runaway gas detection of lithium-ion batteries according to embodiments of this application. The performance evaluation device for two-dimensional MXene materials for thermal runaway gas detection of lithium-ion batteries in the embodiments of this application may include, but is not limited to, mobile terminals such as mobile phones, laptops, digital radio receivers, PDAs (Personal Digital Assistants), PADs (Portable Application Description), PMPs (Portable Media Players), in-vehicle terminals (e.g., in-vehicle navigation terminals), and fixed terminals such as digital TVs and desktop computers. Figure 17 The performance evaluation device for detecting thermal runaway gases in lithium-ion batteries shown is merely an example and should not impose any limitations on the functionality and scope of use of the embodiments in this application.

[0073] like Figure 17As shown, the performance evaluation device for two-dimensional MXene materials used in lithium-ion battery thermal runaway gas detection may include a processing unit 1001 (e.g., a central processing unit, graphics processor, etc.), which can perform various appropriate actions and processes according to a program stored in ROM (Read-Only Memory) 1002 or a program loaded from storage device 1003 into RAM (Random Access Memory) 1004. The RAM 1004 also stores various programs and data required for the operation of the performance evaluation device for two-dimensional MXene materials used in lithium-ion battery thermal runaway gas detection. The processing unit 1001, ROM 1002, and RAM 1004 are interconnected via a bus 1005. An input / output (I / O) interface 1006 is also connected to the bus. Typically, the following systems can be connected to I / O interface 1006: input devices 1007 including, for example, touchscreens, touchpads, keyboards, mice, image sensors, microphones, accelerometers, gyroscopes, etc.; output devices 1008 including, for example, liquid crystal displays (LCDs), speakers, vibrators, etc.; storage devices 1003 including, for example, magnetic tapes, hard disks, etc.; and communication devices 1009. Communication device 1009 allows the performance evaluation equipment for two-dimensional MXene materials used for lithium-ion battery thermal runaway gas detection to wirelessly or wiredly communicate with other devices to exchange data. Although the figure shows a performance evaluation equipment for two-dimensional MXene materials used for lithium-ion battery thermal runaway gas detection with various systems, it should be understood that it is not required to implement or possess all the systems shown. More or fewer systems can be implemented alternatively.

[0074] Specifically, according to the embodiments disclosed in this application, the processes described above with reference to the flowcharts can be implemented as computer software programs. For example, embodiments disclosed in this application include a computer program product comprising a computer program carried on a computer-readable medium, the computer program containing program code for performing the methods shown in the flowcharts. In such embodiments, the computer program can be downloaded and installed from a network via a communication device, or installed from storage device 1003, or installed from ROM 1002. When the computer program is executed by processing device 1001, it performs the functions defined in the methods of the embodiments disclosed in this application.

[0075] The performance evaluation device for two-dimensional MXene materials used in lithium-ion battery thermal runaway gas detection provided in this application employs the performance evaluation method for two-dimensional MXene materials used in lithium-ion battery thermal runaway gas detection described in the above embodiments, thus solving the technical problem of how to improve the accuracy of performance evaluation for lithium-ion battery thermal runaway gas detection materials. Compared with the prior art, the beneficial effects of the performance evaluation device for two-dimensional MXene materials used in lithium-ion battery thermal runaway gas detection provided in this application are the same as the beneficial effects of the performance evaluation method for two-dimensional MXene materials used in lithium-ion battery thermal runaway gas detection provided in the above embodiments, and other technical features in the performance evaluation device for two-dimensional MXene materials used in lithium-ion battery thermal runaway gas detection are the same as those disclosed in the previous embodiment method, and will not be repeated here.

[0076] It should be understood that the various parts disclosed in this application can be implemented using hardware, software, firmware, or a combination thereof. In the description of the above embodiments, specific features, structures, materials, or characteristics can be combined in any suitable manner in one or more embodiments or examples.

[0077] The above description is merely a specific embodiment of this application, but the scope of protection of this application is not limited thereto. Any variations or substitutions that can be easily conceived by those skilled in the art within the scope of the technology disclosed in this application should be included within the scope of protection of this application. Therefore, the scope of protection of this application should be determined by the scope of the claims.

[0078] This application provides a computer-readable storage medium having computer-readable program instructions (i.e., a computer program) stored thereon, the computer-readable program instructions being used to execute the performance evaluation method for two-dimensional MXene materials for detecting thermal runaway gases in lithium-ion batteries as described in the above embodiments.

[0079] The computer-readable storage medium provided in this application may be, for example, a USB flash drive, but is not limited to, electrical, magnetic, optical, electromagnetic, infrared, or semiconductor systems, devices, or any combination thereof. More specific examples of computer-readable storage media may include, but are not limited to: electrical connections having one or more wires, portable computer disks, hard disks, random access memory (RAM), read-only memory (ROM), erasable programmable read-only memory (EPROM or flash memory), optical fiber, portable compact disk read-only memory (CD-ROM), optical storage devices, magnetic storage devices, or any suitable combination thereof. In this embodiment, the computer-readable storage medium may be any tangible medium containing or storing a program that can be used by or in conjunction with an instruction execution system, system, or device. The program code contained on the computer-readable storage medium may be transmitted using any suitable medium, including but not limited to: wires, optical cables, RF (Radio Frequency), etc., or any suitable combination thereof.

[0080] The aforementioned computer-readable storage medium may be included in a performance evaluation device for two-dimensional MXene materials used for detecting thermal runaway gases in lithium-ion batteries; or it may exist independently and not assembled into a performance evaluation device for two-dimensional MXene materials used for detecting thermal runaway gases in lithium-ion batteries.

[0081] The aforementioned computer-readable storage medium carries one or more programs. When these programs are executed by a performance evaluation device for two-dimensional MXene materials used in lithium-ion battery thermal runaway gas detection, the device performs the following: acquires first structural data of the target two-dimensional MXene material and second structural data of various test gas molecules released during lithium-ion battery thermal runaway; calculates adsorption structure data, adsorption energy data, and charge transfer data based on the first and second structural data; calculates charge density difference data, work function data, crystal orbital Hamiltonian layout function data, and occupancy function data based on the adsorption structure data; and generates an evaluation result of the adsorption performance and selectivity of the target two-dimensional MXene material for the test gas molecules based on the adsorption energy data, the charge transfer data, the charge density difference data, the work function data, the crystal orbital Hamiltonian layout function data, and the occupancy function data.

[0082] Computer program code for performing the operations of this application can be written in one or more programming languages ​​or a combination thereof, including object-oriented programming languages ​​such as Java, Smalltalk, and C++, and conventional procedural programming languages ​​such as the "C" language or similar programming languages. The program code can be executed entirely on the user's computer, partially on the user's computer, as a standalone software package, partially on the user's computer and partially on a remote computer, or entirely on a remote computer or server. In cases involving remote computers, the remote computer can be connected to the user's computer via any type of network—including a Local Area Network (LAN) or a Wide Area Network (WAN)—or can be connected to an external computer (e.g., via the Internet using an Internet service provider).

[0083] The flowcharts and block diagrams in the accompanying drawings illustrate the architecture, functionality, and operation of possible implementations of systems, methods, and computer program products according to various embodiments of this application. In this regard, each block in a flowchart or block diagram may represent a module, segment, or portion of code containing one or more executable instructions for implementing a specified logical function. It should also be noted that in some alternative implementations, the functions indicated in the blocks may occur in a different order than those indicated in the drawings. For example, two consecutively indicated blocks may actually be executed substantially in parallel, and they may sometimes be executed in reverse order, depending on the functions involved. It should also be noted that each block in the block diagrams and / or flowcharts, and combinations of blocks in the block diagrams and / or flowcharts, can be implemented using a dedicated hardware-based system that performs the specified function or operation, or using a combination of dedicated hardware and computer instructions.

[0084] The modules described in the embodiments of this application can be implemented in software or hardware. The names of the modules do not necessarily limit the functionality of the unit itself.

[0085] The readable storage medium provided in this application is a computer-readable storage medium that stores computer-readable program instructions (i.e., a computer program) for executing the above-described performance evaluation method for two-dimensional MXene materials used in lithium-ion battery thermal runaway gas detection. This solves the technical problem of how to improve the accuracy of performance evaluation for lithium-ion battery thermal runaway gas detection materials. Compared with the prior art, the beneficial effects of the computer-readable storage medium provided in this application are the same as those of the performance evaluation method for two-dimensional MXene materials used in lithium-ion battery thermal runaway gas detection provided in the above embodiments, and will not be repeated here.

[0086] This application also provides a computer program product, including a computer program that, when executed by a processor, implements the steps of the performance evaluation method for two-dimensional MXene materials for detecting thermal runaway gases in lithium-ion batteries as described above.

[0087] The computer program product provided in this application solves the technical problem of how to improve the accuracy of performance evaluation for lithium-ion battery thermal runaway gas detection materials. Compared with the prior art, the beneficial effects of the computer program product provided in this application are the same as those of the performance evaluation method for two-dimensional MXene materials for lithium-ion battery thermal runaway gas detection provided in the above embodiments, and will not be repeated here.

[0088] The above description is only a part of the embodiments of this application and does not limit the patent scope of this application. All equivalent structural transformations made under the technical concept of this application and using the contents of the specification and drawings of this application, or direct / indirect applications in other related technical fields, are included in the patent protection scope of this application.

Claims

1. A method for performance evaluation of two-dimensional MXene materials for detecting thermal runaway gases in lithium-ion batteries, characterized in that, The method includes: Acquire the first structural data of the target two-dimensional MXene material and the second structural data of various gas molecules to be tested released by the thermal runaway of lithium-ion batteries; Adsorption structure data, adsorption energy data, and charge transfer data are calculated based on the first structural data and the second structural data. Based on the adsorption structure data, calculate the charge density difference data, work function data, crystal orbital Hamiltonian layout function data, and occupancy function data; Based on the adsorption energy data, charge transfer data, charge density difference data, work function data, crystal orbital Hamiltonian layout function data, and occupancy function data, an evaluation result is generated of the adsorption performance and selectivity of the target two-dimensional MXene material for the gas molecules to be tested.

2. The method as described in claim 1, characterized in that, The target two-dimensional MXene material includes a modified MXene material with transition metal single-atom active sites on its surface. The step of obtaining the first structural data of the target two-dimensional MXene material includes: Construct a substrate model with a single-layer crystal composed of molybdenum, titanium, carbon, and oxygen elements; At the surface sites of the substrate model, oxygen atoms are replaced with platinum or palladium atoms to construct a modified MXene material model with single-atom doping of transition metals on the surface; The first structural data is obtained based on the modified MXene material model.

3. The method as described in claim 1, characterized in that, The step of calculating the adsorption structure data, adsorption energy data, and charge transfer data based on the first structural data and the second structural data includes: Based on the first structural data and the second structural data, an initial adsorption model is constructed for the target two-dimensional MXene material to adsorb the gas molecules to be tested. The initial adsorption model was subjected to geometric optimization calculations to obtain adsorption structure data; The adsorption energy data is calculated based on the total energy in the adsorption structure data, the first energy in the first structure data, and the second energy in the second structure data. Based on the adsorption structure data, the charge transfer data between the gas molecules to be tested and the target two-dimensional MXene material is calculated.

4. The method as described in claim 3, characterized in that, The step of performing geometric optimization calculations on the initial adsorption model to obtain adsorption structure data includes: Receive energy convergence threshold, atomic force convergence threshold, and displacement convergence threshold; Using a generalized gradient approximation framework, the initial adsorption model is iteratively calculated using the energy convergence threshold, the atomic force convergence threshold, and the displacement convergence threshold as geometric optimization termination conditions to obtain adsorption structure data.

5. The method as described in claim 1, characterized in that, The steps of calculating charge density difference data, work function data, crystal orbital Hamiltonian layout function data, and occupation function data based on the adsorption structure data include: The total charge density is determined based on the adsorption structure data, and the first charge density corresponding to the first structure data and the second charge density corresponding to the second structure data are obtained. The charge density difference data is obtained based on the total charge density, the first charge density and the second structure data. The work function data is calculated based on the vacuum level energy and Fermi level energy corresponding to the adsorption structure data, and based on the vacuum level energy and the Fermi level energy. Based on the adsorption structure data, the crystal orbital Hamiltonian layout function between the target adsorbed atom in the gas molecule to be tested and the transition metal single atom active site in the target two-dimensional MXene material is calculated, and the crystal orbital Hamiltonian layout function is integrated to obtain the crystal orbital Hamiltonian layout function data. Based on the adsorption energy data, the occupancy probability of the gas molecules to be tested on the active sites on the material surface under preset temperature and preset pressure conditions is calculated, and the occupancy function data is obtained based on the occupancy probability.

6. The method as described in claim 5, characterized in that, The step of calculating the occupancy probability of the gas molecules to be tested on the active sites on the material surface under preset temperature and preset pressure conditions based on the adsorption energy data includes: The Gibbs free energy of each gas molecule to be tested adsorbed on the surface of the target two-dimensional MXene material is calculated based on the adsorption energy data. The adsorption equilibrium constants of each gas molecule to be tested are calculated based on the Gibbs free energy and the preset temperature. Based on the adsorption equilibrium constant and the preset gas pressure, the occupancy probability of each gas molecule to be tested at the active site is calculated under multiple gas competitive adsorption conditions.

7. The method as described in claim 1, characterized in that, The step of generating the evaluation results of the adsorption performance and selectivity of the target two-dimensional MXene material for the gas molecules to be tested based on the adsorption energy data, the charge transfer amount data, the charge density difference data, the work function data, the crystal orbital Hamiltonian layout function data, and the occupancy function data includes: Based on the adsorption energy data and the crystal orbital Hamiltonian layout function data, the chemical bond strength between the target two-dimensional MXene material and the gas molecules to be tested is evaluated to obtain a first evaluation result; Based on the charge transfer amount data and the charge density difference data, the electron transfer during the adsorption process is evaluated to obtain a second evaluation result; Based on the work function data, the change in the electron binding ability of the target two-dimensional MXene material before and after adsorbing different test gas molecules is evaluated to obtain a third evaluation result; Based on the occupation function data, the preferential adsorption selectivity of the target two-dimensional MXene material for a variety of the test gas molecules under preset temperature and preset pressure conditions is evaluated to obtain a fourth evaluation result. The first evaluation result, the second evaluation result, the third evaluation result, and the fourth evaluation result are used to generate an evaluation result of the adsorption performance and selectivity of the target two-dimensional MXene material for the gas molecules to be tested.

8. A performance evaluation device for two-dimensional MXene materials used in detecting thermal runaway gases in lithium-ion batteries, characterized in that, The device includes: The acquisition module is used to acquire the first structural data of the target two-dimensional MXene material and the second structural data of various gas molecules to be tested released during the thermal runaway of lithium-ion batteries; The calculation module is used to calculate the adsorption structure data, adsorption energy data, and charge transfer amount data based on the first structure data and the second structure data. The determination module is used to calculate charge density difference data, work function data, crystal orbital Hamiltonian layout function data, and occupancy function data based on the adsorption structure data. The evaluation module is used to generate evaluation results of the adsorption performance and selectivity of the target two-dimensional MXene material for the gas molecules to be tested, based on the adsorption energy data, the charge transfer amount data, the charge density difference data, the work function data, the crystal orbital Hamiltonian layout function data, and the occupancy function data.

9. A performance evaluation device for two-dimensional MXene materials used in detecting thermal runaway gases in lithium-ion batteries, characterized in that, The device includes: a memory, a processor, and a computer program stored in the memory and executable on the processor, the computer program being configured to implement the steps of the performance evaluation method for two-dimensional MXene materials for detecting thermal runaway gases in lithium-ion batteries as described in any one of claims 1 to 7.

10. A storage medium, characterized in that, The storage medium is a computer-readable storage medium, and a computer program is stored on the storage medium. When the computer program is executed by a processor, it implements the performance evaluation method of two-dimensional MXene material for detecting thermal runaway gases in lithium-ion batteries as described in any one of claims 1 to 7.

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