Sulfur hexafluoride (SF6) decomposition residue adsorption analysis method and device based on quantum chemistry calculation, electronic equipment and storage medium

Abstract

The invention discloses an SF6 decomposition residue adsorption analysis method and device based on quantum chemistry calculation, electronic equipment and a storage medium. The method comprises the following steps: acquiring the total energy of each adsorption system to be analyzed, the total energy of each SF6 decomposition residue, the total energy of an InTe single layer and the adsorption distance between the SF6 decomposition residue in each adsorption system to be analyzed and the InTe single layer; for each to-be-analyzed adsorption system, calculating and generating the adsorption energy of each to-be-analyzed adsorption system according to the total energy of the current to-be-analyzed adsorption system, the total energy of the corresponding SF6 decomposition residues and the total energy of the InTe single layer; and carrying out adsorption analysis on the SF6 decomposition residues according to the adsorption energy of each adsorption system to be analyzed and the adsorption distance between the SF6 decomposition residues and the InTe single layer in each adsorption system to be analyzed. By implementing the method, the theoretical guidance value of performance optimization of the gas sensor can be improved.

Description

Technical Field

[0001] The present invention relates to the technical field of gas detection in power systems, and particularly relates to an adsorption analysis method, device, electronic device and storage medium for SF 6 decomposition residues. Background Art

[0002] Gas insulated switchgear (GIS) is widely used in modern power systems due to its high insulation performance and reliability. The sulfur hexafluoride (SF 6 ) gas filled in GIS has excellent insulation performance. However, during the long-term operation of the equipment, partial discharge will cause the decomposition of SF 6 gas, generating various corrosive gases including HF, H 2 S, SO 2 , SOF 2 and SO 2 F 2 . These decomposition residues may not only cause corrosive damage to the components inside the equipment, but also pose a threat to the surrounding environment and human health. Therefore, the rapid identification and analysis of SF 6 decomposition residues is an important research direction for improving the operation safety of the equipment. In recent years, InTe monolayer materials have gradually become a research hotspot in the field of gas sensors due to their high electron mobility and excellent gas sensing characteristics. However, the current research on the adsorption performance of InTe monolayer to SF 6 decomposition residues has not been systematized, lacking accurate quantitative analysis methods and relevant data support.

[0003] Currently, the adsorption analysis of SF 6 decomposition residues based on quantum chemical calculations faces the following problems: Firstly, existing methods usually only study the interaction of a single gas molecule or a single adsorption site, and fail to comprehensively consider the selective adsorption characteristics between multiple residue molecules and multiple adsorption sites; Secondly, the evaluation of adsorption performance often only relies on a single calculation index, while ignoring the influence of other key parameters between molecules and materials. These deficiencies mainly stem from the limitations of the analysis method, including incomplete description of the adsorption system, unreasonable selection of calculation parameters, and lack of multi-level evaluation means for complex adsorption systems. Summary of the Invention

[0004] Embodiments of the present invention provide an adsorption analysis method, device, electronic device and storage medium for SF6 decomposition residues based on quantum chemical calculations. By implementing the present invention, the limitations of existing methods in adsorption performance analysis can be effectively made up, and the theoretical guiding value for optimizing the performance of gas sensors can be improved.

[0005] An embodiment of the present invention provides an adsorption analysis method for SF6 decomposition residues based on quantum chemical calculations, including:

[0006] Obtaining the total energy of each adsorption system to be analyzed, the total energy of each SF 6 decomposition residue, the total energy of the InTe monolayer, and the adsorption distance between the SF 6 decomposition residue and the InTe monolayer in each adsorption system to be analyzed; wherein, the adsorption system to be analyzed is an adsorption system formed by adsorbing an SF 6 decomposition residue on a site of the InTe monolayer; the site includes an In site, a Te site, and a hollow site; the SF 6 decomposition residue includes HF, H 2 S, SO 2 , SOF 2 and SO 2 F 2 ;

[0007] For each adsorption system to be analyzed, according to the total energy of the current adsorption system to be analyzed, the total energy of the corresponding SF 6 decomposition residue, and the total energy of the InTe monolayer, calculate the adsorption energy of each adsorption system to be analyzed;

[0008] According to the adsorption energy of each adsorption system to be analyzed and the adsorption distance between the SF 6 decomposition residue and the InTe monolayer in each adsorption system to be analyzed, perform adsorption analysis of the SF 6 decomposition residue.

[0009] Further, the obtaining the total energy of each adsorption system to be analyzed, the total energy of each SF 6 decomposition residue, and the total energy of the InTe monolayer includes:

[0010] Obtaining the molecular structure of each adsorption system to be analyzed, the molecular structure of each SF 6 decomposition residue, and the molecular structure of the InTe monolayer;

[0011] Adding the molecular structure of each adsorption system to be analyzed, the molecular structure of each SF 6 decomposition residue, and the molecular structure of the InTe monolayer to the set to be calculated;

[0012] Repeatedly execute the total energy calculation operation until the total energy calculation operation has been performed on all molecular structures in the set to be calculated, and generate the total energy of each molecular structure;

[0013] According to the total energy of each molecular structure, generate the total energy of each adsorption system to be analyzed, the total energy of each SF 6 decomposition residue, and the total energy of the InTe monolayer;

[0014] The total energy calculation operation includes:

[0015] Model according to the current molecular structure to obtain the current molecular structure model; wherein, the initial molecular structure is any molecular structure in the set to be calculated that has not undergone the total energy calculation operation;

[0016] Obtain a first configuration file for optimizing the structure of the current molecular structure; wherein, the optimization method of the structure optimization is set in the first configuration file;

[0017] Call a preset quantum chemistry calculation software to enable the preset quantum chemistry calculation software to optimize the structure of the current molecular structure model according to the optimization method in the first configuration file to obtain an optimized molecular structure model;

[0018] Calculate the total energy of the current molecular structure according to the optimized molecular structure model;

[0019] In the case that there is a molecular structure in the set to be calculated that has not undergone the total energy calculation operation, select any molecular structure in the set to be calculated that has not undergone the total energy calculation operation and update the current molecular structure.

[0020] Further, after modeling according to the current molecular structure to obtain the current molecular structure model, it further includes:

[0021] In the case that the current molecular structure is the molecular structure of InTe monolayer, obtain a second configuration file for preprocessing the current molecular structure model; wherein, the processing method of the preprocessing is set in the second configuration file;

[0022] Wherein, the preprocessing includes:

[0023] Apply a vacuum layer in the vertical Z direction of the current molecular structure model;

[0024] Based on a preset DFT-D3 correction method, correct the current molecular structure model.

[0025] Further, obtain SF in each adsorption system to be analyzed through the following method 6 The adsorption distance between the decomposition residue and the InTe monolayer:

[0026] For each adsorption system to be analyzed, extract all atomic coordinates of the SF 6 Decomposition residue and all atomic coordinates of the surface of the InTe monolayer; calculate SF 6Decompose the shortest Euclidean distance between the atoms of the residue and the atoms on the surface of the InTe monolayer, and use the shortest Euclidean distance as the adsorption distance of the current adsorption system to be analyzed, and generate the adsorption distances of each adsorption system to be analyzed.

[0027] Further, the adsorption energy of the adsorption system to be analyzed is generated by the following formula:

[0028] E ads = E total - E surface - E gas

[0029] where E ads is the adsorption energy of the adsorption system to be analyzed; E total is the total energy of the adsorption system to be analyzed; E surface is the total energy of the InTe monolayer; E gas is the total energy of the SF 6 decomposition residue.

[0030] Based on the above method item embodiments, the present invention correspondingly provides device item embodiments.

[0031] An embodiment of the present invention provides an adsorption analysis device for SF6 decomposition residues based on quantum chemical calculations, including: a chemical property data acquisition module, an adsorption energy calculation module, and an adsorption analysis module;

[0032] The chemical property data acquisition module is used to obtain the total energy of each adsorption system to be analyzed, the total energy of each SF 6 decomposition residue, the total energy of the InTe monolayer, and the adsorption distance between the SF 6 decomposition residue and the InTe monolayer in each adsorption system to be analyzed; wherein, the adsorption system to be analyzed is an adsorption system formed by an SF 6 decomposition residue adsorbed on a site of the InTe monolayer; the site includes an In site, a Te site, and a hollow site; SF 6 decomposition residues include HF, H 2 S, SO 2 , SOF 2 and SO 2 F 2 ;

[0033] The adsorption energy calculation module is used to calculate and generate the adsorption energy of each adsorption system to be analyzed for each adsorption system to be analyzed according to the total energy of the current adsorption system to be analyzed, the total energy of the corresponding SF 6 decomposition residue, and the total energy of the InTe monolayer;

[0034] The adsorption analysis module is used to perform adsorption analysis of the SF 6 decomposition residues based on the adsorption energy of each adsorption system to be analyzed and the adsorption distance between the SF 6 decomposition residues and the InTe monolayer.

[0035] Furthermore, for the adsorption analysis device of the SF 6 decomposition residues in the quantum chemical calculation, the chemical property data acquisition module includes: a molecular structure acquisition unit, a calculation set to be generated unit, a loop calculation unit, and a total energy calculation unit;

[0036] The molecular structure acquisition unit is used to acquire the molecular structures of each adsorption system to be analyzed, the molecular structures of each SF 6 decomposition residue, and the molecular structure of the InTe monolayer;

[0037] The calculation set to be generated unit is used to add the molecular structures of each adsorption system to be analyzed, the molecular structures of each SF 6 decomposition residue, and the molecular structure of the InTe monolayer to the calculation set to be generated;

[0038] The loop calculation unit is used to, when there are molecular structures in the calculation set to be generated that have not undergone the total energy calculation operation, repeatedly execute the total energy calculation unit to generate the total energy of each molecular structure, and generate the total energy of each adsorption system to be analyzed, the total energy of each SF 6 decomposition residue, and the total energy of the InTe monolayer according to the total energy of each molecular structure;

[0039] The total energy calculation unit is used to model according to the current molecular structure to obtain the current molecular structure model; wherein, the initial molecular structure is any molecular structure in the calculation set to be generated that has not undergone the total energy calculation operation; obtain a first configuration file for optimizing the structure of the current molecular structure; wherein, the optimization method of the structure optimization is set in the first configuration file; call a preset quantum chemical calculation software to enable the preset quantum chemical calculation software to optimize the structure of the current molecular structure model according to the optimization method in the first configuration file to obtain an optimized molecular structure model; calculate the total energy of the current molecular structure according to the optimized molecular structure model; when there are molecular structures in the calculation set to be generated that have not undergone the total energy calculation operation, select any molecular structure in the calculation set to be generated that has not undergone the total energy calculation operation to update the current molecular structure.

[0040] Furthermore, for the adsorption analysis device of the SF 6 decomposition residue in the quantum chemical calculation, after the chemical property data acquisition module models according to the current molecular structure to obtain the current molecular structure model, it further includes:

[0041] In the case where the current molecular structure is the InTe monolayer molecular structure, obtain a second configuration file for preprocessing the current molecular structure model; wherein, the processing method of the preprocessing is set in the second configuration file.

[0042] Wherein, the preprocessing includes:

[0043] Apply a vacuum layer in the vertical Z direction of the current molecular structure model.

[0044] Based on a preset DFT-D3 correction method, correct the current molecular structure model.

[0045] Based on the above method item embodiments, the present invention correspondingly provides an electronic device item embodiment.

[0046] An embodiment of the present invention provides an electronic device, including a memory, a processor, and a computer program stored on the memory and executable on the processor. When the processor executes the computer program, the adsorption analysis method of SF6 decomposition residues based on quantum chemical calculation described in any one of the above method item embodiments can be implemented.

[0047] Based on the above method item embodiments, the present invention correspondingly provides a storage medium item embodiment.

[0048] An embodiment of the present invention provides a storage medium, on which a computer program is stored. When the computer program is executed by a processor, the adsorption analysis method of SF6 decomposition residues based on quantum chemical calculation described in any one of the above method item embodiments can be implemented.

[0049] Compared with the prior art, the present invention has the following beneficial effects:

[0050] The embodiment of the present invention provides an adsorption analysis method, device, electronic device, and storage medium for SF 6 decomposition residues based on quantum chemical calculation. The method obtains the total energy of each adsorption system to be analyzed, the total energy of the SF 6 decomposition residues, the total energy of the InTe monolayer, and the adsorption distance between the SF 6 decomposition residues and the InTe monolayer; each adsorption system to be analyzed is a kind of SF 6 decomposition residue adsorbed on a site of the InTe monolayer. The sites include In sites, Te sites, and hollow sites. The SF 6 decomposition residues include HF, H 2 S, SO 2 , SOF 2 and SO 2 F 2。According to the total energy of each adsorption system, the total energy of the SF 6 decomposition residue, and the total energy of the InTe monolayer, the adsorption energy is calculated; then, in combination with the adsorption energy and the adsorption distance, the adsorption analysis of the SF6 decomposition residue is carried out.

[0051] The present invention comprehensively considers various SF 6 interactions between decomposition residue molecules and different adsorption sites of the InTe monolayer, and solves the problem that existing methods only study single gas molecules or adsorption sites. Specifically, by calculating the adsorption energy and adsorption distance of each adsorption system to be analyzed, this solution not only considers the adsorption characteristics between different molecules and different sites, but also combines multiple key parameters such as energy and geometric distance, avoiding the deficiency of relying too much on a single calculation index in the prior art, thereby providing a comprehensive and reasonable analysis method for the systematic evaluation of complex adsorption systems. These innovative steps can effectively make up for the limitations of existing methods in adsorption performance analysis and enhance the theoretical guiding value for optimizing the performance of gas sensors. BRIEF DESCRIPTION OF THE DRAWINGS

[0052] Figure 1 is a schematic flowchart of a method for analyzing the adsorption of SF6 decomposition residues based on quantum chemical calculations provided by an embodiment of the present invention.

[0053] Figure 2 is a side view of SF6 decomposition residues on the InTe monolayer provided by an embodiment of the present invention, where Figure 2 (a) is a side view of HF on the InTe monolayer; Figure 2 (b) is a side view of H 2 S on the InTe monolayer; Figure 2 (c) is a side view of SO 2 on the InTe monolayer; Figure 2 (d) is a side view of SOF 2 on the InTe monolayer; Figure 2 (e) is a side view of SO 2 F 2 on the InTe monolayer.

[0054] Figure 3 is a schematic structural diagram of an adsorption analysis device for SF6 decomposition residues based on quantum chemical calculations provided by an embodiment of the present invention. DETAILED DESCRIPTION OF THE EMBODIMENTS

[0055] Next, the technical solutions in the embodiments of the present invention will be clearly and completely described in conjunction with the accompanying drawings in the embodiments of the present invention. Obviously, the described embodiments are only a part of the embodiments of the present invention, rather than all the embodiments. All other embodiments obtained by those of ordinary skill in the art based on the embodiments of the present invention without creative efforts shall fall within the protection scope of the present invention.

[0056] As Figure 1 shown, an embodiment of the present invention provides an adsorption analysis method for SF6 decomposition residues based on quantum chemical calculations, which at least includes the following steps:

[0057] Step S1: Obtain the total energy of each adsorption system to be analyzed, the total energy of each SF 6 decomposition residue, the total energy of the InTe monolayer, and the adsorption distance between the SF 6 decomposition residue and the InTe monolayer in each adsorption system to be analyzed.

[0058] Specifically, as Figure 2 shown, the adsorption system to be analyzed is an adsorption system formed by an SF 6 decomposition residue adsorbed on a site of the InTe monolayer; the sites include In sites, Te sites, and hollow sites; the SF 6 decomposition residue includes HF, H 2 S, SO 2 , SOF 2 and SO 2 F 2 ; in addition, the initial adsorption distance between the gas molecule and the material surface is set to

[0059] In a preferred embodiment, the obtaining of the total energy of each adsorption system to be analyzed, the total energy of each SF 6 decomposition residue, and the total energy of the InTe monolayer includes:

[0060] Obtain the molecular structures of each adsorption system to be analyzed, the molecular structures of each SF 6 decomposition residue, and the molecular structure of the InTe monolayer;

[0061] Add the molecular structures of each adsorption system to be analyzed, the molecular structures of each SF 6 decomposition residue, and the molecular structure of the InTe monolayer to the set to be calculated;

[0062] Repeat the total energy calculation operation until all the molecular structures in the set to be calculated have been subjected to the total energy calculation operation, and generate the total energy of each molecular structure;

[0063] Generate the total energy of each adsorption system to be analyzed, the total energy of each SF 6 decomposition residue, and the total energy of the InTe monolayer according to the total energy of each molecular structure;

[0064] The total energy calculation operation includes:

[0065] Build a model based on the current molecular structure to obtain the current molecular structure model; where the initial molecular structure is any molecular structure in the set to be calculated that has not undergone the total energy calculation operation;

[0066] Obtain a first configuration file for optimizing the structure of the current molecular structure; where the optimization method for structure optimization is set in the first configuration file;

[0067] Call a preset quantum chemistry calculation software to enable the preset quantum chemistry calculation software to optimize the structure of the current molecular structure model according to the optimization method in the first configuration file to obtain an optimized molecular structure model; where the quantum chemistry calculation software can be Quantum Espresso, VESTA, or Grimme.

[0068] Calculate the total energy of the current molecular structure according to the optimized molecular structure model;

[0069] In the case where there are molecular structures in the set to be calculated that have not undergone the total energy calculation operation, select any molecular structure in the set to be calculated that has not undergone the total energy calculation operation and update the current molecular structure.

[0070] In a preferred embodiment, after building a model based on the current molecular structure to obtain the current molecular structure model, it further includes:

[0071] In the case where the current molecular structure is the molecular structure of the InTe monolayer, obtain a second configuration file for preprocessing the current molecular structure model; where the preprocessing method is set in the second configuration file;

[0072] Wherein, the preprocessing includes:

[0073] Apply a vacuum layer in the vertical Z direction of the current molecular structure model; specifically, apply a vacuum layer in the vertical Z direction to avoid the interaction between the InTe monolayer and adjacent layers. In addition, the interaction between ions and electrons is treated using the generalized gradient approximation (GGA) of the PBE functional.

[0074] Based on the preset DFT-D3 correction method, the current molecular structure model is corrected. Specifically, the DFT-D3 correction method is used to improve the accuracy of describing weak intermolecular interactions (such as van der Waals forces and dispersion forces) in density functional theory (DFT) calculations. The plane wave cutoff energy is set to 40 Ry, the charge density cutoff energy is set to 400 Ry. The force convergence threshold is 10-3 Ry / Bhor, and the energy iteration convergence threshold is 10-6 Ry.

[0075] Specifically, relevant calculation settings are carried out, appropriate density functionals and pseudopotential types are selected, and parameters such as force tolerance and total energy cutoff value are determined. The vdW correction of Grimme's DFT-D3 is adopted to improve the accuracy of DFT for intermolecular weak interaction calculations.

[0076] In a preferred embodiment, the adsorption distance between the SF 6 decomposition residue and the InTe monolayer is obtained in the following manner:

[0077] For each adsorption system to be analyzed, all atomic coordinates of the SF 6 decomposition residue and all atomic coordinates on the surface of the InTe monolayer are extracted from the corresponding optimized molecular structure model; the SF 6 is calculated. The shortest Euclidean distance between the atoms of the decomposition residue and the atoms on the surface of the InTe monolayer is taken as the adsorption distance of the current adsorption system to be analyzed, and the adsorption distances of each adsorption system to be analyzed are generated.

[0078] Step S2, for each adsorption system to be analyzed, according to the total energy of the current adsorption system to be analyzed, the total energy of the corresponding SF 6 decomposition residue, and the total energy of the InTe monolayer, the adsorption energy of each adsorption system to be analyzed is calculated and generated;

[0079] In a preferred embodiment, the adsorption energy of the adsorption system to be analyzed is generated by the following formula:

[0080] E ads = E total - E surface - E gas

[0081] where E ads is the adsorption energy of the adsorption system to be analyzed; E total is the total energy of the adsorption system to be analyzed; E surface is the total energy of the InTe monolayer; E gas is the total energy of the SF 6 decomposition residue.

[0082] Step S3: Perform the adsorption analysis of the SF 6 decomposition residues based on the adsorption energy of each adsorption system to be analyzed and the adsorption distance between the SF 6 decomposition residues and the InTe monolayer.

[0083] In a preferred embodiment, the adsorption energy and adsorption distance of each adsorption system to be analyzed are shown in the following table:

[0084]

[0085] From the above table, the adsorption distance and adsorption energy of each gas molecule at different sites can be obtained. It can be observed that there are slight changes in the adsorption energy at three different sites, and the HF and H 2 S gases are the most stable at the In site, SO 2 and SOF 2 are the most stable at the Te site, and SO 2 F 2 is the most stable at the hollow site. And all the adsorption energies are below -1 eV, indicating that each gas molecule is physically adsorbed and will not form any chemical bond with the InTe monolayer. At the same time, in the adsorption system, the adsorption energy of InTe / SO 2 is the highest, at -0.28 eV, and it can be seen from Figure 2 that among all the gas molecules, only SO 2 tends to be placed parallel to the InTe monolayer. The adsorption energy of InTe / H 2 S is the smallest, at -0.18 eV, and H 2 S tends to be in a vertical position (H on top, S at the bottom) with respect to the InTe monolayer. From this, it can be concluded that it is more preferable for the gas molecule to take a parallel position. At the same time, the adsorption order of the gas molecules is: SO 2 >SO 2 F 2 >HF>SOF 2 >H 2 S.

[0086] As Figure 3 shown, an embodiment of the present invention provides an adsorption analysis device for SF6 decomposition residues based on quantum chemical calculations, including: a chemical property data acquisition module, an adsorption energy calculation module, and an adsorption analysis module;

[0087] The chemical property data acquisition module is used to obtain the total energy of each adsorption system to be analyzed, the total energy of each SF 6 decomposition residue, the total energy of the InTe monolayer, and the adsorption distance between the SF 6 decomposition residue and the InTe monolayer in each adsorption system to be analyzed; wherein, the adsorption system to be analyzed is a kind of SF 6The adsorption system formed by the decomposition residues adsorbed on a single site of the InTe monolayer; the sites include In sites, Te sites, and hollow sites; SF 6 The decomposition residues include HF, H 2 S, SO 2 , SOF 2 and SO 2 F 2 ;

[0088] The adsorption energy calculation module is used to calculate and generate the adsorption energy of each adsorption system to be analyzed according to the total energy of the current adsorption system to be analyzed, the total energy of the corresponding SF 6 decomposition residues, and the total energy of the InTe monolayer;

[0089] The adsorption analysis module is used to perform adsorption analysis of the SF 6 decomposition residues according to the adsorption energy of each adsorption system to be analyzed and the adsorption distance between the SF 6 decomposition residues and the InTe monolayer.

[0090] In a preferred embodiment, the adsorption analysis device for the SF 6 decomposition residues in quantum chemical calculations, and the chemical property data acquisition module includes: a molecular structure acquisition unit, a calculation set generation unit, a loop calculation unit, and a total energy calculation unit;

[0091] The molecular structure acquisition unit is used to acquire the molecular structures of each adsorption system to be analyzed, the molecular structures of each SF 6 decomposition residues, and the molecular structure of the InTe monolayer;

[0092] The calculation set generation unit is used to add the molecular structures of each adsorption system to be analyzed, the molecular structures of each SF 6 decomposition residues, and the molecular structure of the InTe monolayer to the calculation set;

[0093] The loop calculation unit is used to repeatedly execute the total energy calculation unit to generate the total energy of each molecular structure and generate the total energy of each adsorption system to be analyzed, the total energy of each SF 6 decomposition residues, and the total energy of the InTe monolayer according to the total energy of each molecular structure when there are molecular structures in the calculation set that have not undergone the total energy calculation operation;

[0094] The total energy calculation unit is used to model according to the current molecular structure to obtain the current molecular structure model; wherein, the initial molecular structure is any molecular structure in the set to be calculated that has not undergone the total energy calculation operation; obtain a first configuration file for optimizing the structure of the current molecular structure; wherein, the optimization method of the structure optimization is set in the first configuration file; call a preset quantum chemistry calculation software, so that the preset quantum chemistry calculation software optimizes the current molecular structure model according to the optimization method in the first configuration file to obtain an optimized molecular structure model; calculate the total energy of the current molecular structure according to the optimized molecular structure model; in the case that there are molecular structures in the set to be calculated that have not undergone the total energy calculation operation, select any molecular structure in the set to be calculated that has not undergone the total energy calculation operation to update the current molecular structure.

[0095] In a preferred embodiment, the SF of the quantum chemistry calculation 6 For the adsorption analysis device of the decomposition residue, the chemical property data acquisition module, after modeling according to the current molecular structure to obtain the current molecular structure model, further includes:

[0096] In the case that the current molecular structure is the molecular structure of a monolayer of InTe, obtain a second configuration file for preprocessing the current molecular structure model; wherein, the preprocessing method is set in the second configuration file;

[0097] Wherein, the preprocessing includes:

[0098] Apply a vacuum layer in the vertical Z direction of the current molecular structure model;

[0099] Based on a preset DFT-D3 correction method, correct the current molecular structure model.

[0100] It should be noted that the device embodiments described above correspond to the above embodiments of the present invention and can implement any one of the above-described SF6 decomposition residue adsorption analysis methods based on quantum chemistry calculations of the present invention. In addition, the device embodiments above are merely illustrative, and the modules described as separation components may or may not be physically separated, and the components shown as modules may or may not be physical units, that is, they may be located in one place or distributed to multiple network units. Some or all of the modules can be selected according to actual needs to achieve the purpose of the solution of this embodiment. In addition, in the drawings of the device embodiments provided by the present invention, the connection relationship between the modules indicates that they have a communication connection, which can be specifically implemented as one or more communication buses or signal lines. Those of ordinary skill in the art can understand and implement without creative efforts.

[0101] Based on the above method embodiments of the present invention, a corresponding embodiment of an electronic device is provided.

[0102] An embodiment of the present invention provides an electronic device, including a processor, a memory, and a computer program stored in the memory and configured to be executed by the processor. When the processor executes the computer program, the adsorption analysis method of SF6 decomposition residues based on quantum chemical calculation described in any one of the present invention is implemented, or when the processor executes the computer program, the functions of each module in the above device embodiments are implemented.

[0103] Exemplarily, the computer program can be divided into one or more modules. The one or more modules are stored in the memory and executed by the processor to complete the present invention. The one or more modules can be a series of computer program instruction segments capable of completing specific functions, and these instruction segments are used to describe the execution process of the computer program in the terminal device.

[0104] The terminal device can be a computing device such as a desktop computer, a notebook, a palm computer, and a cloud server. The terminal device may include, but is not limited to, a processor and a memory.

[0105] The so-called processor may be a central processing unit (CPU), or may also be other general-purpose processors, digital signal processors (DSPs), application specific integrated circuits (ASICs), field-programmable gate arrays (FPGAs), or other programmable logic devices, discrete gate or transistor logic devices, discrete hardware components, etc. The general-purpose processor may be a microprocessor or the processor may also be any conventional processor, etc. The processor is the control center of the terminal device, and connects various parts of the entire terminal device through various interfaces and lines.

[0106] The memory can be used to store the computer programs and / or modules. By running or executing the computer programs and / or modules stored in the memory and invoking the data stored in the memory, the processor realizes various functions of the terminal device. The memory mainly includes a program storage area and a data storage area. Among them, the program storage area can store an operating system, application programs required for at least one function, etc.; the data storage area can store data created according to the use of the mobile phone, etc. In addition, the memory can include high-speed random access memory, and can also include non-volatile memory, such as a hard disk, memory, plug-in hard disk, smart media card (SMC), secure digital (SD) card, flash card, at least one magnetic disk storage device, flash memory device, or other volatile solid-state storage devices.

[0107] Based on the above method item embodiments, the present invention correspondingly provides storage medium item embodiments;

[0108] Another embodiment of the present invention provides a storage medium, which includes a stored computer program. When the computer program runs, it controls the device where the storage medium is located to execute any one of the above adsorption analysis methods of SF6 decomposition residues based on quantum chemical calculations of the present invention.

[0109] Among them, the above storage medium is a computer-readable storage medium. The computer program includes computer program code, and the computer program code can be in the form of source code, object code, executable file, or some intermediate form, etc. The computer-readable medium can include: any entity or device capable of carrying the computer program code, recording medium, USB flash drive, mobile hard disk, magnetic disk, optical disc, computer memory, read-only memory (ROM), random access memory (RAM), electrical carrier signal, telecommunication signal, and software distribution medium, etc. It should be noted that the content included in the computer-readable medium can be appropriately increased or decreased according to the requirements of legislation and patent practice in the jurisdiction. For example, in some jurisdictions, according to legislation and patent practice, the computer-readable medium does not include electrical carrier signals and telecommunication signals.

[0110] In the description of this specification, the description referring to terms such as "one embodiment", "some embodiments", "examples", "specific examples", or "some examples" means that the specific features, structures, materials, or characteristics described in connection with the embodiment or example are included in at least one embodiment or example of the present application. Moreover, the specific features, structures, materials, or characteristics described may be combined in any one or more embodiments or examples in a suitable manner. In addition, without contradiction, those skilled in the art can combine and combine the different embodiments or examples described in this specification and the features of different embodiments or examples.

[0111] The above is the preferred embodiment of the present invention. It should be noted that for those of ordinary skill in the art, without departing from the principle of the present invention, several improvements and refinements can be made, and these improvements and refinements are also regarded as the protection scope of the present invention.

Claims

1. An adsorption analysis method for SF6 decomposition residues based on quantum chemical calculation, characterized in that: include: Obtaining the total energy of each adsorption system to be analyzed, the total energy of each SF6 decomposition residue, the total energy of the InTe monolayer, and the adsorption distance between the SF6 decomposition residue and the InTe monolayer in each adsorption system to be analyzed; wherein the adsorption system to be analyzed is an adsorption system formed by the SF6 decomposition residue adsorbed on a site of the InTe monolayer; the site includes an In site, a Te site, and a hollow site; the SF6 decomposition residue includes HF, H2S, SO2, SOF2, and SO2F2; For each adsorption system to be analyzed, the adsorption energy of each adsorption system to be analyzed is calculated based on the total energy of the current adsorption system to be analyzed, the total energy of the corresponding SF6 decomposition residue, and the total energy of the InTe monolayer; According to the adsorption energy of each adsorption system to be analyzed and the adsorption distance between the SF6 decomposition residue and the InTe monolayer in each adsorption system to be analyzed, the adsorption analysis of the SF6 decomposition residue is carried out.

2. The adsorption analysis method of SF6 decomposition residue based on quantum chemical calculation according to claim 1, characterized in that: The method of obtaining the total energy of each adsorption system to be analyzed, the total energy of each SF6 decomposition residue, and the total energy of the InTe monolayer includes: Obtain the molecular structure of each adsorption system to be analyzed, the molecular structure of each SF6 decomposition residue, and the molecular structure of the InTe monolayer; The molecular structure of each adsorption system to be analyzed, the molecular structure of each SF6 decomposition residue, and the molecular structure of the InTe monolayer are added to the set to be calculated; Repeat the total energy calculation operation until all molecular structures in the set to be calculated have been subjected to the total energy calculation operation, and the total energy of each molecular structure is generated; According to the total energy of each molecular structure, the total energy of each adsorption system to be analyzed, the total energy of each SF6 decomposition residue and the total energy of the InTe monolayer are generated; The total energy calculation operation includes: Modeling is performed according to the current molecular structure to obtain the current molecular structure model; wherein the initial molecular structure is any molecular structure in the set to be calculated that has not been subjected to a total energy calculation operation; Obtaining a first configuration file for optimizing the current molecular structure; wherein the first configuration file is provided with an optimization method for structural optimization; Calling a preset quantum chemical calculation software, so that the preset quantum chemical calculation software performs structural optimization on the current molecular structure model according to the optimization method in the first configuration file to obtain an optimized molecular structure model; Calculate the total energy of the current molecular structure according to the optimized molecular structure model; In the case that there is a molecular structure in the set to be calculated that has not been subjected to the total energy calculation operation, any molecular structure in the set to be calculated that has not been subjected to the total energy calculation operation is selected to update the current molecular structure.

3. The adsorption analysis method of SF6 decomposition residue based on quantum chemical calculation according to claim 2, characterized in that: After modeling based on the current molecular structure to obtain the current molecular structure model, it also includes: When the current molecular structure is a molecular structure of an InTe single layer, a second configuration file for pre-processing the current molecular structure model is obtained; wherein the second configuration file is provided with a processing method for pre-processing; The pre-processing includes: Apply a vacuum layer in the vertical Z direction of the current molecular structure model; Based on the preset DFT-D3 correction method, the current molecular structure model is corrected.

4. The adsorption analysis method of SF6 decomposition residue based on quantum chemical calculation according to claim 3, characterized in that: The adsorption distance between the SF6 decomposition residue and the InTe monolayer in each adsorption system to be analyzed is obtained by the following method: For each adsorption system to be analyzed, all atomic coordinates of SF6 decomposition residues and all atomic coordinates of the InTe monolayer surface are extracted from the corresponding optimized molecular structure model; the shortest Euclidean distance between the atoms of the SF6 decomposition residues and the atoms on the InTe monolayer surface is calculated, and the shortest Euclidean distance is used as the adsorption distance of the current adsorption system to be analyzed, thereby generating the adsorption distance of each adsorption system to be analyzed.

5. The adsorption analysis method of SF6 decomposition residue based on quantum chemical calculation according to claim 4, characterized in that: The adsorption energy of the adsorption system to be analyzed is generated by the following formula: AND ads =And total -AND surface -AND gas Among them, E ads is the adsorption energy of the adsorption system to be analyzed; E total is the total energy of the adsorption system to be analyzed; E surface is the total energy of the InTe monolayer; E gas is the total energy of SF6 decomposition residue.

6. An adsorption analysis device for SF6 decomposition residues based on quantum chemical calculation, characterized in that: include: Chemical property data acquisition module, adsorption energy calculation module and adsorption analysis module; The chemical property data acquisition module is used to obtain the total energy of each adsorption system to be analyzed, the total energy of each SF6 decomposition residue, the total energy of the InTe monolayer, and the adsorption distance between the SF6 decomposition residue and the InTe monolayer in each adsorption system to be analyzed; wherein the adsorption system to be analyzed is an adsorption system formed by the SF6 decomposition residue adsorbed on a site of the InTe monolayer; the site includes an In site, a Te site, and a hollow site; the SF6 decomposition residue includes HF, H2S, SO2, SOF2, and SO2F2; The adsorption energy calculation module is used to calculate and generate the adsorption energy of each adsorption system to be analyzed according to the total energy of the current adsorption system to be analyzed, the total energy of the corresponding SF6 decomposition residue and the total energy of the InTe monolayer; The adsorption analysis module is used to perform adsorption analysis of SF6 decomposition residues according to the adsorption energy of each adsorption system to be analyzed and the adsorption distance between the SF6 decomposition residues and the InTe monolayer in each adsorption system to be analyzed.

7. The adsorption analysis device for SF6 decomposition residues calculated by quantum chemical calculation according to claim 6, characterized in that: The chemical property data acquisition module includes: a molecular structure acquisition unit, a to-be-calculated set generation unit, a cycle calculation unit, and a total energy calculation unit; The molecular structure acquisition unit is used to acquire the molecular structure of each adsorption system to be analyzed, the molecular structure of each SF6 decomposition residue and the molecular structure of the InTe single layer; The to-be-calculated set generating unit is used to add the molecular structure of each adsorption system to be analyzed, the molecular structure of each SF6 decomposition residue and the molecular structure of the InTe single layer into the to-be-calculated set; The cyclic calculation unit is used to repeatedly execute the total energy calculation unit to generate the total energy of each molecular structure when there is a molecular structure in the set to be calculated but the total energy calculation operation has not been performed, and to generate the total energy of each adsorption system to be analyzed, the total energy of each SF6 decomposition residue and the total energy of the InTe monolayer according to the total energy of each molecular structure; The total energy calculation unit is used to perform modeling according to the current molecular structure to obtain the current molecular structure model; wherein the initial molecular structure is any molecular structure in the set to be calculated that has not been subjected to the total energy calculation operation; obtain a first configuration file for structural optimization of the current molecular structure; wherein the first configuration file is provided with an optimization method for structural optimization; call a preset quantum chemical calculation software so that the preset quantum chemical calculation software performs structural optimization on the current molecular structure model according to the optimization method in the first configuration file to obtain an optimized molecular structure model; calculate the total energy of the current molecular structure according to the optimized molecular structure model; if there is a molecular structure in the set to be calculated that has not been subjected to the total energy calculation operation, select any molecular structure in the set to be calculated that has not been subjected to the total energy calculation operation, and update the current molecular structure.

8. The adsorption analysis device for SF6 decomposition residues calculated by quantum chemical calculation according to claim 7, characterized in that: The chemical property data acquisition module, after modeling according to the current molecular structure and obtaining the current molecular structure model, also includes: When the current molecular structure is a molecular structure of an InTe single layer, a second configuration file for pre-processing the current molecular structure model is obtained; wherein the second configuration file is provided with a processing method for pre-processing; The pre-processing includes: Apply a vacuum layer in the vertical Z direction of the current molecular structure model; Based on the preset DFT-D3 correction method, the current molecular structure model is corrected.

9. An electronic device comprising a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein: When the processor executes the computer program, the adsorption analysis method of SF6 decomposition residue based on quantum chemical calculation as described in any one of claims 1 to 5 can be implemented.

10. A storage medium having a computer program stored thereon, characterized in that: When the computer program is executed by a processor, it can realize the adsorption analysis method of SF6 decomposition residue based on quantum chemical calculation as described in any one of claims 1 to 5.

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