| Cite this article as: Sun Nan-Nan,Zhao Zhi-Chao,Zhao Cui-Lian,Ji Qing-Chang,Zhang Yu. Investigation of strain effect on hydrogen evolution reaction catalysts of TiC2 [J]. J. At. Mol. Phys.(原子与分子物理学报), 2024, 41: 061005 (in Chinese) |
| Investigation of strain effect on hydrogen evolution reaction catalysts of TiC2 |
| Hits 140 Download times 28 Received:February 14, 2023 Revised:March 02, 2023 |
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| Key Words
density functional theory TiC2 monolayer sheet coverage rate strain |
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| Abstract
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| Strain engineering is an effective strategy to tune the electronic, magnetic and optical properties of atomically thin materials. Using first-principles calculations, we show that strain is also effective for tuning the catalytic activity of TiC2 towards the hydrogen evolution reaction (HER), which is essential for electrochemical hydrogen from water splitting. We only consider the range from 0 to 8%. It is found that biaxial tensile strain can enhance the HER activity more effectively than uniaxial stretching at 25% hydrogen coverage. However, the TiC2 sheet have the highest maximum hydrogen coverage by the stretching in the b direction, and the tensile strain in the b direction greatly improved the catalytic performance of TiC2 monolayers with different hydrogen coverage. Electronic structure calculations show that tensile strain can activate the relatively inert inner valence electrons, which leads to the instability of the system and the improvement of catalytic activity. The insights obtained in the present work may prove to be instrumental in improving the catalytic activity of two-dimensional TMD materials using strain as an effective means and in exploring new approaches for more effectively tuning their electronic structure and catalytic activities. |
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