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A Method for Optimizing the Performance of Hydrogen Evolution Electrode Material

A hydrogen evolution electrode and electrode material technology, applied in the direction of electrical digital data processing, special data processing applications, instruments, etc., can solve the problems of long research and development cycle of new materials, large consumption of manpower and material resources, etc., to achieve strong practical value and reduce manpower and material resources Spending, the effect of increasing optimization efficiency

Active Publication Date: 2018-02-06
GRIMAT ENG INST CO LTD
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  • Claims
  • Application Information

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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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  • A Method for Optimizing the Performance of Hydrogen Evolution Electrode Material
  • A Method for Optimizing the Performance of Hydrogen Evolution Electrode Material
  • A Method for Optimizing the Performance of Hydrogen Evolution Electrode Material

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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 the 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 elec...

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Abstract

The invention discloses a method for optimizing the performance of a hydrogen evolution electrode material. The electrode material to be optimized is selected from an electrode material database, the material characteristics are input into an expert database to search for the same type of material, and the hydrogen evolution reaction surface is constructed according to the information of the expert database or through quantum mechanics. One-principle calculation and simulation to explore the hydrogen evolution reaction surface, and then obtain the bond energy between the electrode material and the hydrogen atom by means of simulation, compare the bond energy data with the experimental value, evaluate the error and correct the bond energy value, and then simulate the relationship curve between strain and bond energy , so as to determine the strain range required to optimize the performance of the electrode material, and finally adjust the strain of the electrode material by changing the type of substrate material or applying external stress according to the above results, and complete the optimization of the performance of the hydrogen evolution electrode. Through this method, the data of the performance of the electrode material can be obtained simply and quickly, the expenditure of manpower and material resources is greatly reduced, and the efficiency of scientific research is improved at the same time, which has strong practical value.

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 Patents(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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