| Cite this article as: Sun Nan-Nan,Zhao Cui-Lian,Pan Mei-Lingh,Zhao Zhi-Chao,Zhang Yu. First principles study of doping on hydrogen evolution of TiC2 nanosheets [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 031005 (in Chinese) |
| First principles study of doping on hydrogen evolution of TiC2 nanosheets |
| Hits 180 Download times 135 Received:July 27, 2023 Revised:August 10, 2023 |
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| DOI
10.19855/j.1000-0364.2025.031005 |
| Key Words
density functional theory TiC2 monolayer sheet coverage rate doping |
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| Abstract
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| As cheap and abundant materials, transition metal two-carbon hydride monolayer has received more and more attention in the application of hydrogen production catalysts. In this work, the hydrogen evolution reduction of doped titanium carbide monolayer is calculated based on first principles. We found that doping elements and concentrations have a strong influence on the catalytic ability of monomolecular membranes. The results show that O and V doping can effectively reduce the Gibbs free energy of hydrogen adsorption in a high hydrogen coverage. Low density doping can improve the catalytic capacity. We further showed that because the V atom has the lowest negative formation energy in the titanium dioxide (TiC2) monolayer, it is easier to replace the Ti atom than other transition metal atoms. It is expected that vanadium-doped TiC2 monomolecular membrane can be applied to water electrolysis with higher efficiency. |
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