A method for improving catalytic hydrogen evolution performance of molybdenum disulfide

A technology of molybdenum disulfide and hydrogen evolution, which is applied in the field of catalytic hydrogen evolution, can solve the problems of performance impact, unsatisfactory performance of molybdenum disulfide catalytic hydrogen evolution, etc., achieve consistent excellence and improve the effect of catalytic hydrogen evolution performance

Active Publication Date: 2018-12-25
TAIYUAN UNIV OF TECH
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Problems solved by technology

[0005] The present invention provides a method for improving the catalytic hydrogen evolution performance of molybdenum disulfide in order to solve the probl...

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  • A method for improving catalytic hydrogen evolution performance of molybdenum disulfide
  • A method for improving catalytic hydrogen evolution performance of molybdenum disulfide
  • A method for improving catalytic hydrogen evolution performance of molybdenum disulfide

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Embodiment Construction

[0020] 2H-phase MoS 2 The catalytic hydrogen evolution performance of two-dimensional materials only exists at its edge sites, and the surface is catalytically inert, which is extremely unfavorable for its application in catalytic reactions. After converting to 1T phase, although the surface has obtained a certain catalytic activity, but Its performance is still poor and greatly affected by the surface coverage of H.

[0021] A method to improve the catalytic hydrogen evolution performance of molybdenum disulfide, using first-principle density functional theory, using VESTA material model building software, to construct several difference models of different phases and different Ni doping sites, using Vienna Abinitio Simulation Package That is, VASP software, for Ni-doped 1T phase MoS 2 The catalytic hydrogen evolution performance was characterized, and the Ni-doped 1T phase MoS with improved catalytic hydrogen evolution performance was obtained 2 .

[0022] The specific st...

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Abstract

A method for improving the catalytic hydrogen evolution performance of molybdenum disulfide is provided in order to solve the problem that the catalytic hydrogen evolution performance of molybdenum disulfide is not ideal at present, and the performance is greatly affected by the surface H coverage. By using density functional theory based on first principle, the VESTA material model software is used to construct several different models of different Ni doping sites and different phases. The catalytic hydrogen evolution performance of Ni doped 1T phase MoS2 is characterized by VASP software. The Ni doped 1T phase MoS2 with improved catalytic hydrogen evolution performance is obtained. By using the first-principles computational simulation method, Ni-doped 1T-phase MoS2 is successfully usedto adjust the bonding strength between H atom and catalyst surface to improve its catalytic activity for hydrogen evolution. It is found that the effect of Ni-doped 1T-phase MoS2 is similar to that ofPt, and its catalytic activity showed uniform excellence under different H coverage conditions.

Description

technical field [0001] The invention belongs to the technical field of catalytic hydrogen evolution, and specifically relates to a method for improving the catalytic hydrogen evolution performance of molybdenum disulfide, which improves the catalytic hydrogen evolution performance of molybdenum disulfide through Ni atom doping. Background technique [0002] With the development of science and technology and the progress of society, energy problems have become more and more prominent. Issues such as the transition of fossil energy exploitation and serious air pollution have posed huge challenges to human beings. Hydrogen energy, with its high energy density, has no combustion products Pollution, low mass and other excellent performance, become one of the most potential new energy sources. At present, one of the most ideal ways to obtain hydrogen is to electrolyze water to produce hydrogen, that is, to use the surplus electric energy generated by wind energy, solar energy and ...

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Application Information

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IPC IPC(8): G06F19/00
Inventor 徐利春郝宇杨致刘瑞萍李秀燕
Owner TAIYUAN UNIV OF TECH
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