CN-121983173-A - Method, device and equipment for screening diatomic catalyst for nitrogen reduction reaction

CN121983173ACN 121983173 ACN121983173 ACN 121983173ACN-121983173-A

Abstract

The invention provides a method, a device and equipment for screening a diatomic catalyst for nitrogen reduction reaction, and relates to the technical field of catalysts, wherein the method comprises the steps of obtaining a plurality of candidate diatomic catalysts for nitrogen reduction reaction, and dividing all candidate diatomic catalysts into a plurality of training catalysts and a plurality of catalysts to be screened; and inputting all the catalysts to be screened into a catalyst screening model to obtain a catalyst screening result output by the catalyst screening model, wherein the catalyst screening model is obtained by training based on all training catalysts and key feature descriptors. According to the technical scheme, the catalyst screening model is obtained through training according to the key feature descriptors related to the reaction activity and the training catalyst, so that the catalyst with excellent catalytic activity can be screened out efficiently, a large number of invalid calculations in high-throughput calculation are avoided, the waste of calculation resources and the consumption of research time are reduced, and the screening efficiency of the catalyst can be improved effectively.

Inventors

XIAO LI
WANG XINWEI
ZHANG YUQING
WANG XIULIN
YAO HUICHAO
Nie Suofu
ZHANG XIUXIA
ZHANG YU
FENG JUNLI
ZHOU SHUHUI
WU SIDA

Assignees

中海石油气电集团有限责任公司

Dates

Publication Date: 20260505
Application Date: 20251224

Claims (10)

1. A method for screening a diatomic catalyst for nitrogen reduction reactions, comprising: Obtaining a plurality of candidate diatomic catalysts for nitrogen reduction reaction, and dividing all the candidate diatomic catalysts into a plurality of training catalysts and a plurality of catalysts to be screened; Inputting all the catalysts to be screened into the catalyst screening model to obtain a catalyst screening result output by the catalyst screening model, wherein the catalyst screening model is obtained by training based on all the training catalysts and key feature descriptors.
2. The method for screening a diatomic catalyst for nitrogen reduction reaction according to claim 1, wherein said catalyst screening model is trained based on the following steps: determining target characteristic data corresponding to the training catalysts for each training catalyst; determining a model training dataset based on all of the target feature data; and performing iterative training on the initial machine learning model based on the model training data set and a preset machine learning algorithm, and obtaining the catalyst screening model under the condition that a preset iteration ending condition is reached.
3. The method for screening a diatomic catalyst for nitrogen reduction reactions according to claim 2, wherein said determining target characteristic data corresponding to said training catalyst comprises: modeling the training catalyst to obtain a first structure file corresponding to the training catalyst; calculating an input file corresponding to the first structure file based on a first sexual principle; Performing density functional theoretical calculation on the input file to obtain a result file corresponding to the input file; And determining target feature data corresponding to the training catalyst based on the result file and the key feature descriptor.
4. The method for screening a diatomic catalyst for nitrogen reduction reactions according to claim 3, wherein said determining target feature data corresponding to said training catalyst based on said result file and said key feature descriptor comprises: Extracting first feature data from the result file based on the key feature descriptors, and/or inquiring second feature data corresponding to the result file in a preset database based on the key feature descriptors; and determining target characteristic data corresponding to the training catalyst based on the first characteristic data and/or the second characteristic data.
5. The method for diatomic catalyst screening for nitrogen reduction reactions of claim 2, wherein said determining a model training dataset based on all of said target feature data comprises: performing data preprocessing on all the target characteristic data to obtain model training data corresponding to each target characteristic data, wherein the data preprocessing comprises one or more of processing missing values, removing repeated data, processing abnormal values, unifying data formats, data verification, characteristic engineering processing, normalization processing and standardization processing; the model training data set is determined based on all of the model training data.
6. The method for screening a diatomic catalyst for a nitrogen reduction reaction according to any one of claims 1 to 5, wherein said obtaining a plurality of candidate diatomic catalysts for a nitrogen reduction reaction comprises: constructing a plurality of initial diatomic catalysts based on a preset active site, a preset substrate, a preset coordination number and a preset geometric configuration; A plurality of the candidate diatomic catalysts are randomly selected among all the initial diatomic catalysts.
7. A diatomic catalyst screening device for nitrogen reduction reactions, comprising: the acquisition module is used for acquiring a plurality of candidate diatomic catalysts for nitrogen reduction reaction and dividing all the candidate diatomic catalysts into a plurality of training catalysts and a plurality of catalysts to be screened; And the screening module is used for inputting all the catalysts to be screened into the catalyst screening model to obtain a catalyst screening result output by the catalyst screening model, wherein the catalyst screening model is obtained by training based on all the training catalysts and key feature descriptors.
8. An electronic device comprising a memory, a processor and a computer program stored on the memory and running on the processor, wherein the processor, when executing the computer program, implements the diatomic catalyst screening method for nitrogen reduction reactions of any of claims 1 to 6.
9. A non-transitory computer readable storage medium having stored thereon a computer program, wherein the computer program when executed by a processor implements the diatomic catalyst screening method for nitrogen reduction reactions of any of claims 1 to 6.
10. A computer program product comprising a computer program which, when executed by a processor, implements the diatomic catalyst screening method for nitrogen reduction reactions as claimed in any of claims 1 to 6.

Description

Method, device and equipment for screening diatomic catalyst for nitrogen reduction reaction Technical Field The invention relates to the technical field of catalysts, in particular to a method, a device and equipment for screening a diatomic catalyst for nitrogen reduction reaction. Background Ammonia is an important inorganic chemical product, is widely applied to the production of nitrogenous fertilizers, nylon, amine and the like, has the problems of high energy consumption and high carbon emission in the traditional industrial synthetic ammonia, and is an urgent need to find an alternative ammonia synthesis technology with low energy consumption and low carbon emission. Nitrogen reduction (Nitrogen Reduction Reaction, NRR) is a potential alternative technology, with readily available nitrogen sources and a greener reaction process. Currently, the bottleneck limiting the application of NRR technology is mainly that the catalyst has insufficient N 2 activating capability and low ammonia selectivity. Therefore, the development of a novel catalyst with high catalytic activity and high ammonia selectivity is a key to promote efficient development of NRR technology. The atomic-level catalyst is put into new activity for catalytic research, and the diatomic catalyst is taken as a novel catalytic material, and two metal atoms are taken together as active sites for synergistic catalysis, so that the catalyst has high atomic utilization rate and excellent selectivity similar to those of the monoatomic catalyst, physical limitation of the monoatomic catalyst can be broken through, and catalytic efficiency is improved. Therefore, the diatomic catalyst has great potential in the electrocatalytic N 2 reduction reaction, and can be used as a novel high-efficiency electrocatalytic catalyst. Because of the diversity of the active sites of the diatomic catalyst, a large number of invalid calculations are faced in the existing high-throughput screening and experimental screening processes, the screening efficiency of the catalyst is low, and the calculation resources and the time cost are wasted. Disclosure of Invention The invention provides a method, a device and equipment for screening a diatomic catalyst for nitrogen reduction reaction, which are used for solving the defects that in the prior art, a large amount of invalid calculation is faced in the high-throughput screening and experimental screening process, the screening efficiency of the catalyst is low, and the calculation resources and the time cost are wasted, the method can efficiently screen the catalyst with excellent catalytic activity, avoid a large number of invalid calculations in high-flux calculation, reduce the waste of calculation resources and the consumption of research time, thereby effectively improving the screening efficiency of the catalyst and providing an innovative technical path for efficiently discovering the catalyst. The invention provides a method for screening a diatomic catalyst for nitrogen reduction reaction, which comprises the following steps. Obtaining a plurality of candidate diatomic catalysts for nitrogen reduction reaction, and dividing all the candidate diatomic catalysts into a plurality of training catalysts and a plurality of catalysts to be screened; Inputting all the catalysts to be screened into the catalyst screening model to obtain a catalyst screening result output by the catalyst screening model, wherein the catalyst screening model is obtained by training based on all the training catalysts and key feature descriptors. According to the diatomic catalyst screening method for nitrogen reduction reaction provided by the invention, the catalyst screening model is trained based on the following steps: determining target characteristic data corresponding to the training catalysts for each training catalyst; determining a model training dataset based on all of the target feature data; and performing iterative training on the initial machine learning model based on the model training data set and a preset machine learning algorithm, and obtaining the catalyst screening model under the condition that a preset iteration ending condition is reached. According to the method for screening the diatomic catalyst for nitrogen reduction reaction provided by the invention, the target characteristic data corresponding to the training catalyst is determined, and the method comprises the following steps: modeling the training catalyst to obtain a first structure file corresponding to the training catalyst; calculating an input file corresponding to the first structure file based on a first sexual principle; Performing density functional theoretical calculation on the input file to obtain a result file corresponding to the input file; And determining target feature data corresponding to the training catalyst based on the result file and the key feature descriptor. According to the method for screening the diatomic catalyst for the n