Catalyst model screening method, system and electronic equipment

Abstract

The present application discloses a catalyst model screening method, system and electronic device, in which the catalyst model is progressively screened by the formation energy, binding energy, adsorption energy and other related parameters of the catalyst model, thereby narrowing the scope of the research model and quickly locating the potential target configuration based on progressive screening, greatly improving the research efficiency. It avoids many problems such as long research cycle, large resource consumption, multiple process steps and complex post-processing caused by blind experiments.

Description

Technical Field

[0001] The present application relates to the field of chemical technology, and in particular to a catalyst model screening method, system and electronic equipment. Background Art

[0002] Currently, ammonia is the raw material for nitrogen fertilizer and a potential carbon-free energy carrier, and it plays an important role in the national economy.

[0003] At present, the world's synthetic ammonia technology is mainly based on the Haber process, which uses hydrogen and nitrogen in the atmosphere as reactants and a catalyst to produce ammonia under high temperature and high pressure conditions. The Haber process consumes about 1.8% of energy to produce ammonia, and the carbon dioxide emitted in this process also accounts for 1.8% of the world's total carbon dioxide emissions. This shows that the Haber process consumes a lot of energy and has a greater impact on the environment.

[0004] In order to reduce the energy consumption and environmental impact of synthetic ammonia, it is necessary to determine a catalyst with optimal electrocatalytic performance. The existing technology is based on experimental attempts, which is somewhat blind and faces problems such as long research cycle, high resource consumption, cumbersome process steps, and complex processing procedures, resulting in low accuracy and efficiency in catalyst screening. Summary of the invention

[0005] The present application provides a catalyst model screening method, system and electronic equipment, which can effectively narrow the scope of catalyst models and quickly locate the target catalyst model through a progressive screening method.

[0006] In a first aspect, the present application provides a catalyst model screening method, the method comprising:

[0007] Calculating the formation energies of all the acquired catalyst models and the binding energies of the metal atoms in the catalyst models;

[0008] Screening out catalyst models that meet formation energy and binding energy conditions from all catalyst models to obtain a first catalyst model set;

[0009] Constructing the adsorption energy and free energy change of each catalyst model in the first catalyst model set, and screening out catalyst models that meet the conditions of adsorption energy and free energy change of the reaction process in the first catalyst model set, and obtaining a second catalyst model set;

[0010] In the second catalyst model set, catalyst models having adsorption energy less than that of water molecules are selected to obtain a third catalyst model set;

[0011] A target catalyst model is screened out from the third catalyst model set.

[0012] The above method can be used to screen catalyst models based on different conditions, and the screening can be completed based on a computer, reducing the resource consumption problem of pure experiments.

[0013] In one possible design, the adsorption energy and the free energy change of the reaction process of each catalyst model are constructed in the first catalyst model set, and the catalyst models that meet the conditions of the adsorption energy and the free energy change of the reaction process are screened out in the first catalyst model set, and a second catalyst model set is obtained, including:

[0014] Constructing a nitrogen adsorption configuration of each catalyst model in the first catalyst model set, determining the adsorption energy of each nitrogen adsorption configuration, and screening out catalyst models that meet the adsorption energy conditions in the first catalyst model set to obtain a first temporary catalyst model set;

[0015] The free energy changes of the reaction process are screened out from the first temporary catalyst model set, catalyst models corresponding to the free energy changes of the reaction process that are less than a specified threshold are screened out, and the screened catalyst models are used as the second catalyst model set.

[0016] Based on progressive screening, the scope of research models can be narrowed, potential target configurations can be quickly located, and research efficiency can be greatly improved. Many problems caused by blind experiments, such as long research cycles, large resource consumption, multiple process steps, and complex post-processing, can be avoided.

[0017] In a possible design, selecting a target catalyst model from the third catalyst model set includes:

[0018] Selecting catalyst models whose water molecule adsorption energy is greater than nitrogen adsorption energy from the third catalyst model set to obtain a fourth catalyst model set;

[0019] A catalyst model whose active site adsorption energy is less than the proton hydrogen adsorption energy is screened out from the fourth catalyst model set, and the screened catalyst model is used as the target catalyst model.

[0020] In a second aspect, the present application provides a catalyst model screening system, the system comprising:

[0021] A calculation unit, used to calculate the formation energy of all the acquired catalyst models and the binding energy of the metal atoms in the catalyst models;

[0022] A screening unit is used to screen out catalyst models that meet the conditions of formation energy and binding energy from all catalyst models to obtain a first catalyst model set; construct the adsorption energy and free energy change of each catalyst model in the first catalyst model set, and screen out catalyst models that meet the conditions of adsorption energy and free energy change of the reaction process from the first catalyst model set to obtain a second catalyst model set; in the second catalyst model set, screen out catalyst models whose adsorption energy is less than the adsorption energy of water molecules to obtain a third catalyst model set; and screen out a target catalyst model from the third catalyst model set.

[0023] In one possible design, the screening unit is specifically used to construct a nitrogen adsorption configuration of each catalyst model in the first catalyst model set, determine the adsorption energy of each nitrogen adsorption configuration, and screen out catalyst models that meet the adsorption energy conditions in the first catalyst model set, and obtain a first temporary catalyst model set;

[0024] The free energy changes of the reaction process are screened out from the first temporary catalyst model set, catalyst models corresponding to the free energy changes of the reaction process that are less than a specified threshold are screened out, and the screened catalyst models are used as the second catalyst model set.

[0025] In a possible design, the screening unit is specifically used to screen out catalyst models whose water molecule adsorption energy is greater than nitrogen adsorption energy from the third catalyst model set to obtain a fourth catalyst model set;

[0026] A catalyst model whose active site adsorption energy is less than the proton hydrogen adsorption energy is screened out from the fourth catalyst model set, and the screened catalyst model is used as the target catalyst model.

[0027] In a third aspect, the present application provides an electronic device, including:

[0028] Memory, used to store computer programs;

[0029] The processor is used to implement the above-mentioned catalyst model screening method steps when executing the computer program stored in the memory.

[0030] In a fourth aspect, the present application provides a computer-readable storage medium, wherein the computer-readable storage medium stores a computer program, and when the computer program is executed by a processor, the above-mentioned catalyst model screening method steps are implemented.

[0031] For each aspect from the second to the fourth aspect and the technical effects that may be achieved by each aspect, please refer to the above description of the technical effects that can be achieved by the first aspect or various possible schemes in the first aspect, and no further details will be given here. BRIEF DESCRIPTION OF THE DRAWINGS

[0032] Figure 1 A flow chart of a catalyst model screening method provided in this application;

[0033] Figure 2 A schematic diagram of the structure of a catalyst model screening system provided in this application;

[0034] Figure 3 A schematic diagram of the structure of an electronic device provided in this application. DETAILED DESCRIPTION

[0035] In order to make the purpose, technical solutions and advantages of the present application clearer, the present application will be further described in detail below in conjunction with the accompanying drawings. The specific operating methods in the method embodiments can also be applied to device embodiments or system embodiments. It should be noted that in the description of the present application, "multiple" is understood as "at least two". "And / or" describes the association relationship of associated objects, indicating that three relationships may exist. For example, A and / or B can represent: A exists alone, A and B exist at the same time, and B exists alone. A is connected to B, which can represent: A is directly connected to B and A is connected to B through C. In addition, in the description of the present application, words such as "first" and "second" are only used to distinguish the purpose of description, and cannot be understood as indicating or implying relative importance, nor can they be understood as indicating or implying order.

[0036] The embodiments of the present application are described in detail below in conjunction with the accompanying drawings.

[0037] like Figure 1 Shown is a flow chart of a catalyst model screening method provided by the present application, the method comprising:

[0038] S1, calculating the formation energy of all the acquired catalyst models and the binding energy of the metal atoms in the catalyst models;

[0039] S2, screening out catalyst models that meet the formation energy and binding energy conditions from all catalyst models to obtain a first catalyst model set;

[0040] Specifically, we obtain all binary combinations and different CN coordination relationships of double transition metal Tm atoms doped graphene-type diatomic catalyst models Tm1Tm2-N X -C 6-X @DACs, where x=1,2,3,4,5,6.

[0041] Then, according to the formation energy ΔE f Calculation formula 01 and binding energy ΔE b Calculate the formation energy ΔE of all models using formulas 02 to 03f Binding energy ΔE with Tm b ; According to ΔE f <0eV and ΔE b >E coh (Metal Cohesive Energy) Screening of catalysts that meet stability conditions T m1 T m2 @NC model, the specific calculation formula is as follows:

[0042] ΔE f =E Tm1Tm2-NX-C6-X@DACs +(4+x)E C -(E gra +xE N +E Tm1 +E Tm2 ) 01

[0043] ΔE b1 =E Tm2-NX-C6-X@DACs +E Tm1 -E Tm1Tm2-NX-C6-X@DACs 02

[0044] ΔE b2 =E Tm1-NX-C6-X@DACs +E Tm2 -E Tm1Tm2-NX-C6-X@DACs 03

[0045] Among them, E Tm1Tm2-NX-C6-X@DACs and E gra Represent the diatomic catalysts Tm1Tm2-N X -C 6-X @DACs and graphene Gra system energy, E C 、E N 、E Tm1 and E Tm2 Represent the energies of single atoms C, N, Tm1 and Tm2 respectively.

[0046] Based on the above method, the formation energy of each catalyst model and the binding energy of metal atoms in the catalyst model can be accurately obtained. The formation energy and binding energy can be used to screen out catalyst models that meet the above conditions from all catalyst models, thereby obtaining a first catalyst model set.

[0047] S3, constructing the adsorption energy and free energy change of each catalyst model in the first catalyst model set, and screening out catalyst models that meet the conditions of adsorption energy and free energy change of the reaction process in the first catalyst model set, and obtaining a second catalyst model set;

[0048] Specifically, based on the first catalyst model set screened in step S2, a nitrogen adsorption configuration of each catalyst model is constructed in the first catalyst model set, and the adsorption energy of each nitrogen adsorption configuration is determined, and a catalyst model that meets the adsorption energy condition is screened out from the first catalyst model set, and a first temporary catalyst model set is obtained;

[0049] The free energy changes of the reaction process are screened out from the first temporary catalyst model set, catalyst models corresponding to the free energy changes of the reaction process that are less than a specified threshold are screened out, and the screened catalyst models are used as the second catalyst model set.

[0050] For example, construct N2 adsorption configurations under different adsorption modes and optimize the configurations based on the adsorption energy ΔE ads Calculation formula 04 Calculate the N2 adsorption energy based on ΔE *N2 <-0.5eV to screen catalysts that can fully adsorb and activate N2; the specific calculation formula for adsorption energy is as follows:

[0051] ΔE ads＝ E mol*Tm1Tm2-NX-C6-X@DACs -E mol -E Tm1Tm2-NX-C6-X@DACs 04

[0052] Where mol represents adsorbed molecules, * represents adsorption, and E mol*Tm1Tm2-NX-C6-X@DACs and E mol Represent catalysts Tm1Tm2-N X -C 6-X @DACs Energy of adsorbing and adsorbed molecules.

[0053] In addition, due to the high bond energy and high stability of N2 molecules, the potential-limited step of electrocatalytic NRR usually occurs in the first step of adding H, that is, the smaller the free energy change of the process *N2→*NNH, the easier the NRR reaction is. Based on the calculation formula 05 for the free energy change ΔG of the reaction process, the free energy change of the potential-limited step is calculated, and according to ΔG *N2 →NNH<0.5eV is used to screen the model with potential for electrocatalytic NRR. The specific calculation formula is as follows:

[0054] ΔG=ΔE+ZPE-TΔS+ΔG U +ΔG pH 05

[0055] Where ΔE is the reaction energy calculated based on DFT, ΔZPE is the change in zero-point vibrational energy, T is the temperature (room temperature 298.15K), ΔS is the entropy change, and ΔG is the U and ΔG pH are the contributions of the applied potential U and electrolyte pH to the free energy, respectively. Uand ΔG pH The calculation formulas are as follows:

[0056] ΔG U = -neU 06;

[0057] ΔG pH =k B T×ln10×pH 0.7;

[0058] Where n represents the number of electron transfers, U is the applied potential, and k B is the Boltzmann constant, and the pH value in an acidic environment is 0.

[0059] S4, selecting catalyst models having adsorption energy less than that of water molecules from the second catalyst model set, to obtain a third catalyst model set;

[0060] Further, based on the second catalyst model, a catalyst model with an adsorption energy less than that of water molecules is screened out. The specific screening method is as follows:

[0061] The electrocatalytic NRR solution mainly contains water, and water H2O is a polar molecule. According to the adsorption energy calculation formula, the H2O adsorption energy is calculated, and based on Δ E*N2 <ΔE *H2O Screen out catalyst configurations with strong N2 adsorption and weak H2O adsorption to avoid the passivation of active sites by solvent molecules in practical applications.

[0062] S5, screening out a target catalyst model from the third catalyst model set.

[0063] Selecting catalyst models whose water molecule adsorption energy is greater than nitrogen adsorption energy from the third catalyst model set to obtain a fourth catalyst model set;

[0064] A catalyst model whose active site adsorption energy is less than the proton hydrogen adsorption energy is screened out from the fourth catalyst model set, and the screened catalyst model is used as the target catalyst model.

[0065] Specifically, the necessary condition for the use of catalysts is cyclicity, that is, due to weak adsorption energy or even no adsorption, the catalytic product NH3 is easier to desorb from the active sites of the catalyst. Based on the calculation of the desorption free energy of the *NH3→* reaction, ΔG *NH3→* <0.6eV was used as the basis to screen the configuration in which the product NH3 was easier to desorb as a recyclable catalyst.

[0066] The electrocatalytic NRR reaction often faces competition from the hydrogen evolution side reaction HER. The essence of the side reaction is that the active sites have a strong ability to adsorb protons H. In order to reduce the occurrence of side reactions, the active sites must have a stronger adsorption capacity for N2 than protons H. Based on the adsorption energy ΔE *N2 <ΔE*H , screening catalyst models with low side reaction rates

[0067] In addition, it should be noted that this method can be applied to other coordination environments (such as PC, SC, etc.), other metal atom coupling relationships (rare earth elements and rare earth elements, rare earth elements and common transition metals, main group metals and sub-group metals, etc.), and can also be applied to the efficient design and development of catalysts with other functions (oxygen reduction reaction, carbon dioxide reduction reaction, etc.), and has a certain universality.

[0068] In summary, the catalyst model screening method provided in this application has at least the following technical effects:

[0069] 1. The catalyst model can be screened by the above method, which can be completed based on a computer, reducing the resource consumption problem of pure experiments.

[0070] 2. Carry out theoretical analysis based on the full model to ensure full coverage of catalyst models in the same system, avoid missing models and improve the success rate of catalyst design;

[0071] 3. Based on progressive screening, it can narrow the scope of research models, quickly locate potential target configurations, and greatly improve research efficiency. It avoids many problems caused by blind experiments, such as long research cycle, large resource consumption, multiple process steps, and complex post-processing;

[0072] 4. Conduct theoretical analysis of the screening structure through first principles to explain the specific catalytic mechanism, determine the optimal catalyst based on the free energy change of the elementary step, and ensure that the catalyst design and development is forward-looking.

[0073] Based on the same inventive idea, the present application also provides a catalyst model screening system, such as Figure 2 The structure diagram of a catalyst model screening system in an embodiment of the present application is shown, and the system includes:

[0074] A calculation unit 201 is used to calculate the formation energy of all the acquired catalyst models and the binding energy of the metal atoms in the catalyst models;

[0075] The screening unit 202 is used to screen out catalyst models that meet the formation energy and binding energy conditions from all catalyst models to obtain a first catalyst model set; construct the adsorption energy and free energy change of each catalyst model in the first catalyst model set, and screen out catalyst models that meet the adsorption energy and free energy change conditions in the first catalyst model set to obtain a second catalyst model set; in the second catalyst model set, screen out catalyst models whose adsorption energy is less than the adsorption energy of water molecules to obtain a third catalyst model set; and screen out the target catalyst model in the third catalyst model set.

[0076] In one possible design, the screening unit 202 is specifically used to construct a nitrogen adsorption configuration of each catalyst model in the first catalyst model set, determine the adsorption energy of each nitrogen adsorption configuration, and screen out catalyst models that meet the adsorption energy conditions in the first catalyst model set, and obtain a first temporary catalyst model set;

[0077] The free energy changes of the reaction process are screened out from the first temporary catalyst model set, catalyst models corresponding to the free energy changes of the reaction process that are less than a specified threshold are screened out, and the screened catalyst models are used as the second catalyst model set.

[0078] In a possible design, the screening unit 202 is specifically used to screen out catalyst models whose water molecule adsorption energy is greater than nitrogen adsorption energy from the third catalyst model set to obtain a fourth catalyst model set;

[0079] A catalyst model whose active site adsorption energy is less than the proton hydrogen adsorption energy is screened out from the fourth catalyst model set, and the screened catalyst model is used as the target catalyst model.

[0080] Based on the same inventive concept, an electronic device is also provided in the embodiment of the present application, and the electronic device can realize the functions of the aforementioned catalyst model screening system, referring to Figure 3 , the electronic device comprises:

[0081] At least one processor 301, and a memory 302 connected to the at least one processor 301. The specific connection medium between the processor 301 and the memory 302 is not limited in the embodiment of the present application. Figure 3 In the example, the processor 301 and the memory 302 are connected via the bus 300. The bus 300 is connected to the memory 302 via the bus 300. Figure 3 The bus 300 is represented by a bold line, and the connection between other components is only for schematic illustration and is not intended to be limiting. The bus 300 can be divided into an address bus, a data bus, a control bus, etc. For ease of representation, Figure 3 Only one thick line is used in the figure, but it does not mean that there is only one bus or one type of bus. Alternatively, the processor 301 can also be called a controller, and there is no limitation on the name.

[0082] In the embodiment of the present application, the memory 302 stores instructions that can be executed by at least one processor 301. The at least one processor 301 can execute the structural model building method discussed above by executing the instructions stored in the memory 302. The processor 301 can implement Figure 2 The functions of each unit in the system are shown.

[0083] Among them, the processor 301 is the control center of the device, and can use various interfaces and lines to connect the various parts of the entire control device. By running or executing instructions stored in the memory 302 and calling data stored in the memory 302, the various functions of the device and process data, the device can be monitored as a whole.

[0084] In one possible design, the processor 301 may include one or more processing units, and the processor 301 may integrate an application processor and a modem processor, wherein the application processor mainly processes an operating system, a user interface, and application programs, and the modem processor mainly processes wireless communications. It is understandable that the modem processor may not be integrated into the processor 301. In some embodiments, the processor 301 and the memory 302 may be implemented on the same chip, and in some embodiments, they may also be implemented separately on separate chips.

[0085] Processor 301 can be a general-purpose processor, such as a central processing unit (CPU), a digital signal processor, an application-specific integrated circuit, a field programmable gate array or other programmable logic device, a discrete gate or transistor logic device, a discrete hardware component, and can implement or execute each method, step and logic block diagram disclosed in the embodiment of the present application. A general-purpose processor can be a microprocessor or any conventional processor, etc. The steps of the catalyst model screening method disclosed in the embodiment of the present application can be directly embodied as a hardware processor to execute, or the hardware and software modules in the processor are combined to execute.

[0086] The memory 302 is a non-volatile computer-readable storage medium that can be used to store non-volatile software programs, non-volatile computer executable programs and modules. The memory 302 may include at least one type of storage medium, such as a flash memory, a hard disk, a multimedia card, a card-type memory, a random access memory (Random Access Memory, RAM), a static random access memory (Static Random Access Memory, SRAM), a programmable read-only memory (Programmable Read Only Memory, PROM), a read-only memory (Read Only Memory, ROM), an electrically erasable programmable read-only memory (Electrically Erasable Programmable Read-Only Memory, EEPROM), a magnetic memory, a disk, an optical disk, etc. The memory 302 is any other medium that can be used to carry or store a desired program code in the form of an instruction or data structure and can be accessed by a computer, but is not limited thereto. The memory 302 in the embodiment of the present application can also be a circuit or any other device that can realize a storage function, for storing program instructions and / or data.

[0087] By programming the processor 301, the code corresponding to the catalyst model screening method described in the above embodiment can be fixed into the chip, so that the chip can execute the code when running. Figure 1 The steps of the catalyst model screening method of the embodiment shown are as follows: How to design and program the processor 301 is a technique known to those skilled in the art and will not be described in detail here.

[0088] Based on the same inventive concept, an embodiment of the present application further provides a storage medium, which stores computer instructions. When the computer instructions are executed on a computer, the computer executes the catalyst model screening method discussed above.

[0089] In some possible embodiments, various aspects of the catalyst model screening method provided in the present application can also be implemented in the form of a program product, which includes a program code. When the program product is run on an apparatus, the program code is used to enable the control device to execute the steps of the catalyst model screening method according to various exemplary embodiments of the present application described above in this specification.

[0090] Those skilled in the art will appreciate that the embodiments of the present application may be provided as methods, systems, or computer program products. Therefore, the present application may adopt the form of a complete hardware embodiment, a complete software embodiment, or an embodiment in combination with software and hardware. Moreover, the present application may adopt the form of a computer program product implemented in one or more computer-usable storage media (including but not limited to disk storage, CD-ROM, optical storage, etc.) that include computer-usable program code.

[0091] The present application is described with reference to the flowcharts and / or block diagrams of the methods, devices (systems), and computer program products according to the embodiments of the present application. It should be understood that each process and / or box in the flowchart and / or block diagram, as well as the combination of the processes and / or boxes in the flowchart and / or block diagram, can be implemented by computer program instructions. These computer program instructions can be provided to a processor of a general-purpose computer, a special-purpose computer, an embedded processor, or other programmable data processing device to generate a machine, so that the instructions executed by the processor of the computer or other programmable data processing device generate instructions for implementing the processes in the flowchart and / or block diagram. Figure 1 A process or multiple processes and / or boxes Figure 1 A device that provides the functions specified in a block or multiple blocks.

[0092] These computer program instructions may also be stored in a computer-readable memory capable of directing a computer or other programmable data processing device to operate in a specific manner, so that the instructions stored in the computer-readable memory produce an article of manufacture comprising an instruction device, which implements the process Figure 1 A process or multiple processes and / or boxes Figure 1 A function specified in one or more boxes.

[0093] These computer program instructions can also be loaded onto a computer or other programmable data processing device so that a series of operating steps are executed on the computer or other programmable device to produce a computer-implemented process, thereby providing instructions for implementing the process. Figure 1 A process or multiple processes and / or boxes Figure 1 The steps for the functions specified in one or more boxes.

[0094] Obviously, those skilled in the art can make various changes and modifications to the present application without departing from the spirit and scope of the present application. Thus, if these modifications and variations of the present application fall within the scope of the claims of the present application and their equivalents, the present application is also intended to include these modifications and variations.

Claims

1. A catalyst model screening method, characterized in that: The method comprises: Calculating the formation energies of all the acquired catalyst models and the binding energies of the metal atoms in the catalyst models; Screening out catalyst models that meet formation energy and binding energy conditions from all catalyst models to obtain a first catalyst model set; Constructing the adsorption energy and the free energy change of the reaction process of each catalyst model in the first catalyst model set, and screening out the catalyst models that meet the conditions of the adsorption energy and the free energy change of the reaction process in the first catalyst model set, and obtaining the second catalyst model set, including: constructing the nitrogen adsorption configuration of each catalyst model in the first catalyst model set, and determining the adsorption energy of each nitrogen adsorption configuration, and screening out the catalyst models that meet the adsorption energy conditions in the first catalyst model set, and obtaining the first temporary catalyst model set; screening out the free energy change of the reaction process in the first temporary catalyst model set, screening out the catalyst model corresponding to the free energy change of the reaction process that is less than a specified threshold, and using the screened catalyst model as the second catalyst model set; In the second catalyst model set, catalyst models having adsorption energy less than that of water molecules are selected to obtain a third catalyst model set; Screening out a target catalyst model from the third catalyst model set includes: screening out catalyst models whose water molecule adsorption energy is greater than nitrogen adsorption energy from the third catalyst model set to obtain a fourth catalyst model set; screening out catalyst models whose active site adsorption energy is less than proton hydrogen adsorption energy from the fourth catalyst model set, and using the screened catalyst model as the target catalyst model.

2. A catalyst model screening system, characterized in that: The system comprises: A calculation unit, used to calculate the formation energy of all the acquired catalyst models and the binding energy of the metal atoms in the catalyst models; A screening unit is used to screen out catalyst models that meet the conditions of formation energy and binding energy from all catalyst models to obtain a first catalyst model set; construct the adsorption energy and free energy change of each catalyst model in the first catalyst model set, and screen out catalyst models that meet the conditions of adsorption energy and free energy change of the reaction process from the first catalyst model set to obtain a second catalyst model set; in the second catalyst model set, screen out catalyst models whose adsorption energy is less than the adsorption energy of water molecules to obtain a third catalyst model set; and screen out a target catalyst model from the third catalyst model set; Wherein, the screening unit is specifically used to construct a nitrogen adsorption configuration for each catalyst model in the first catalyst model set, determine the adsorption energy of each nitrogen adsorption configuration, and screen out catalyst models that meet the adsorption energy conditions in the first catalyst model set, and obtain a first temporary catalyst model set; screen out the reaction process free energy change in the first temporary catalyst model set, screen out the catalyst model corresponding to the reaction process free energy change that is less than a specified threshold, and use the screened catalyst model as the second catalyst model set; Among them, the screening unit is specifically used to screen out catalyst models whose water molecule adsorption energy is greater than the nitrogen adsorption energy in the third catalyst model set to obtain a fourth catalyst model set; screen out catalyst models whose active site adsorption energy is less than the proton hydrogen adsorption energy in the fourth catalyst model set, and use the screened catalyst model as the target catalyst model.

3. An electronic device, characterized in that: include: Memory, used to store computer programs; A processor, configured to implement the method steps described in claim 1 when executing a computer program stored in the memory.

4. A computer-readable storage medium, characterized in that: The computer-readable storage medium stores a computer program, and when the computer program is executed by a processor, the method steps described in claim 1 are implemented.

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