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Performance optimization method for hydrogen evolution electrode material

A technology for hydrogen evolution electrodes and electrode materials, applied in electrical digital data processing, special data processing applications, instruments, etc., can solve the problems of large consumption of manpower and material resources, long development cycle of new materials, etc. Value, the effect of improving optimization efficiency

Active Publication Date: 2016-07-20
GRIMAT ENG INST CO LTD
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Problems solved by technology

In the past, the mastery of the changing laws of material properties required a large number of experimental supports. Therefore, not only the manpower and material resources were consumed, but also the research and development cycle of new materials was longer.

Method used

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  • Performance optimization method for hydrogen evolution electrode material
  • Performance optimization method for hydrogen evolution electrode material
  • Performance optimization method for hydrogen evolution electrode material

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Experimental program
Comparison scheme
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Embodiment

[0031] Taking Ni as an example, the optimization method of Ni electrode material performance includes the following steps:

[0032] 1. Obtain the surface characteristics of the Ni electrode material: Search the surface characteristics of the metal Ni with the face-centered cubic structure from the expert database, and determine that the common surface where the hydrogen evolution reaction occurs is the (111) surface. Based on the first-principle simulation calculation of quantum mechanics, the lattice constant is Consistent with expert database results. Constructing the surface structure for simulating the hydrogen evolution reaction such as image 3 As shown, the surface is a (2×2) extended surface, there are 4 layers of atoms in total, and the thickness of the vacuum layer is Previous scientific research has proved that the use of this protocell is sufficient to simulate the surface hydrogen evolution reaction.

[0033] 2. Obtain the bond energy between Ni electrode mat...

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Abstract

The invention discloses a performance optimization method for a hydrogen evolution electrode material. The method comprises the following steps: selecting the electrode material to be optimized from an electrode material database, inputting material characteristics in an expert database to retrieve materials of the same kind, and constructing a hydrogen evolution reaction surface according to information in the expert database or carrying out calculations and simulated explorations of the hydrogen evolution reaction surface through the first-principle theory of quantum mechanics; acquiring bond energy of the electrode material and hydrogen atoms through simulation measures; comparing bond energy data with experimental values, evaluating errors, and carrying out corrections of bond energy values; and simulating a relationship curve of strains and the bond energy to determine a strain range necessary for performance optimization of the electrode material, and finally adjusting the strains of the electrode material according to the results and through measures such as changing the type of a backing material or applying an external stress to complete performance optimization of a hydrogen evolution electrode. Through the method, performance data of the electrode material can be simply and rapidly acquired, so that expenditures of human and material resources can be greatly reduced, the efficiency of scientific researches can be improved, and great practical value can be achieved.

Description

technical field [0001] The invention relates to a method for optimizing the performance of a hydrogen evolution electrode material, which can efficiently and quickly improve the performance of the electrode material, and belongs to the technical field of electrode materials. Background technique [0002] With the continuous development of material science theory, computational materials science has begun to play an important role in the field of material design. In the past, the mastery of the changing laws of material properties required a large number of experimental supports. Therefore, not only the manpower and material resources were consumed, but also the research and development cycle of new materials was longer. The development of new, efficient and fast material performance optimization methods is of great significance for promoting the development of materials science and related industries. [0003] As an ideal secondary energy source, hydrogen energy has been wi...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
Inventor 肖伟王立根黄国杰程磊王建伟
Owner GRIMAT ENG INST CO LTD
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