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Method for testing activity of methanol fuel cell anode material

A technology for methanol fuel cells and anode materials, applied in analytical materials, measuring devices, instruments, etc., can solve the problems of inability to determine the essential factors controlling the reaction and selectivity, difficulty in recognizing the internal mechanism of the reaction, and unclear complete images, etc. Save experimental cost, reduce experimental workload, and quickly calculate the effect

Inactive Publication Date: 2014-06-18
CHINA UNIV OF PETROLEUM (EAST CHINA)
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Problems solved by technology

[0004] The reaction intermediates of methanol on the metal surface are various, and the reaction is very complicated. At present, the complete picture of the reaction mechanism is still unclear.
Different metal catalysts have different decomposition pathways. The essential factors controlling the reaction and selectivity cannot be determined only by experimental techniques, and it is also difficult to recognize the internal mechanism of the reaction. The research on these issues will help to design new selective catalysts. Provide guidance

Method used

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  • Method for testing activity of methanol fuel cell anode material
  • Method for testing activity of methanol fuel cell anode material

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Embodiment Construction

[0031] Below in conjunction with embodiment the present invention is further described. In order to make the purpose of the present invention, technical scheme etc. clearer, further understand technical scheme and advantage of the present invention with the activation reaction of example methanol on the Ru(0001) surface:

[0032] 1. Surface model establishment

[0033] According to the surface of methanol and catalyst Ru(0001), search relevant experimental and theoretical literature, collect corresponding data, use MS software package to import Ru unit cell from ICSD database and optimize the unit cell structure, and cut out Ru(0001) based on the optimized unit cell. ) surface and vacuum layer height are selected The corresponding number of atomic layers (slab) is set to 3 layers, the underlying atoms are fixed at 1, and the periodic unit of each layer of atoms is (3×3);

[0034] 2. Structural optimization and vibration frequency calculation

[0035] Determine the software...

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Abstract

The invention discloses a method for testing activity of a methanol fuel cell anode material. The method is characterized in that the activity of the cell anode material is tested through special quantum chemistry calculation simulation for improving the accuracy of judging the activity and the efficiency of a cell. The method comprises the following steps: firstly, analyzing an adsorption structure, thermodynamics and kinetics parameters of an elementary reaction, and the like by researching the adsorption of the methanol on the surface of the anode material and three broken bond reaction principles of methanol; and secondly, performing comparative analysis on an energy barrier obtained by using calculation, a PDOS (Partial Density Of States) graph and an electrochemical potential to judge the activity of a catalyst. The activity of the methanol fuel cell anode material is conveniently, rapidly and accurately researched by using the method; resources are saved.

Description

technical field [0001] The invention relates to the field of research on the development and utilization of methanol fuel cells, in particular to a method for testing the activity of anode materials of methanol fuel cells, which is characterized in that the activity and catalytic performance of battery anode materials are tested through specific quantum chemical calculation simulations to improve Judging the accuracy of battery activity and efficiency. Background technique [0002] Direct methanol fuel cell (DMFC) has attracted much attention due to its abundant fuel source, low price, high theoretical specific energy, and easy storage and transportation. It has broad application prospects in mobile power and other fields. At present, more mature batteries mostly use proton exchange membrane fuel cells with hydrogen as fuel, but the difficulty of high-density storage and transportation of hydrogen limits the promotion of hydrogen fuel cells. DMFC is an improvement of hydrog...

Claims

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Application Information

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IPC IPC(8): G01N33/00
Inventor 鲁效庆温增强朱青邓志刚邵洋魏淑贤郭文跃
Owner CHINA UNIV OF PETROLEUM (EAST CHINA)
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