Method for quantitatively analyzing hydrogen evolution activity of MCNT catalyst

A carbon nanotube and metal embedding technology, which is applied in chemical informatics, computational theoretical chemistry, special data processing applications, etc., can solve the problem of hydrogen evolution activity measurement of carbon nanotubes without metal embedding, and overcome the hydrogen evolution experimental equipment and corresponding operations. complex effects

Inactive Publication Date: 2018-09-25
CHINA UNIV OF PETROLEUM (EAST CHINA)
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However, there are currently no research cases in the world that have used quantum chemical computational simulation method

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  • Method for quantitatively analyzing hydrogen evolution activity of MCNT catalyst
  • Method for quantitatively analyzing hydrogen evolution activity of MCNT catalyst
  • Method for quantitatively analyzing hydrogen evolution activity of MCNT catalyst

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Embodiment 1

[0028] Example 1 Quantitative analysis of hydrogen evolution activity of metal embedded carbon nanotube MnCNT (5,5) catalyst

[0029] (1) MnCNT(5,5) catalyst model construction

[0030] Import the (5,5) type carbon nanotube (CNT(5,5)) model into Material Studio 7.0, and remove two adjacent carbons in the tangential direction of the carbon nanotube based on the CNT(5,5) model Atoms, and then embed Mn atoms in the generated defects to construct a manganese embedded carbon nanotube (MnCNT(5,5)) model, the establishment process is as follows figure 2 (a) shown. In order to fully consider the hydrogen bond interaction between water molecules, establish as figure 2 The water layer model shown in (b), the dotted line in the figure indicates the hydrogen bonding between water molecules. Cover the water layer model completely above the metal center of the MnCNT(5,5) model, complete the docking of the water layer model and the MnCNT(5,5) model, and place the entire model in a vacuum ...

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Abstract

The invention discloses a method for quantitatively analyzing hydrogen evolution activity of an MCNT catalyst. The method quantitatively analyzes the hydrogen evolution activity of the MCNT catalyst on the basis of quantum chemistry density functional theory simulation. Through stability study of an MCNT model, stable existence of the model in a hydrogen evolution reaction process is determined; the specific position of a hydrogen evolution reaction on the surface of the catalyst is determined according to adsorption potential screening; the hydrogen evolution activity of the MCNT catalyst isquantitatively analyzed in combination with calculation of hydrogen adsorption free energy and a hydrogen evolution reaction route. The method comprises steps including construction of an MCNT catalyst model, optimization of the model structure, stability calculation, adsorption potential screening, calculation of hydrogen adsorption free energy and the hydrogen evolution reaction route as well asanalysis and representation of the hydrogen evolution activity. The hydrogen evolution activity of the MCNT catalyst can be quantitatively analyzed without actual experiments and actual synthesis ofthe catalyst.

Description

technical field [0001] The invention relates to the determination of the hydrogen evolution activity of carbon nanotube materials, in particular to a method for quantitatively analyzing the hydrogen evolution activity of metal-embedded carbon nanotube (MCNT) catalysts. Background technique [0002] Fossil energy is non-renewable energy, and the combustion of fossil energy produces carbon dioxide and dust, which are the main factors leading to global warming and environmental pollution. As a clean energy source, hydrogen can be regenerated through hydrogen evolution reaction. At present, hydrogen production methods mainly include coal gasification hydrogen production technology, natural gas hydrogen production technology, biomass hydrogen production technology and electrolysis water hydrogen production technology. Compared with other hydrogen production technologies, water electrolysis hydrogen production technology is clean and pollution-free, with stable output and high pu...

Claims

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Application Information

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IPC IPC(8): G06F19/00
CPCG16C99/00
Inventor 赵联明刘海军徐静李静朱后禹匙玉华
Owner CHINA UNIV OF PETROLEUM (EAST CHINA)
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