Revealing the catalytic micro-mechanism of MoN,WN and WC on hydrogen evolution reaction |
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Authors: | Feng Zhang Lei He Huaqing Pan Sen Lian Mingyue Wang Jikang Yin Xue Chen Junfeng Ren Meina Chen |
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Affiliation: | School of Physics and Electronics, Shandong Normal University, Jinan 250358, China |
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Abstract: | Catalytic performance of MoN, WN and WC on hydrogen evolution reaction (HER)were investigated by first-principles calculations, especially considering the effect of strain. From the calculation we can see the catalytic ability has an opposite trend with the adsorption capacity. H coverage was found to affect WN catalytic activity obviously, however has no effect on MoN and WC. Comparing with the experiments, we inferred that although the top site has the strongest potential catalytic ability, the actual catalytic site for HER is hollow1 site. Some specific transition metal doping (Ni > Fe > Mn > W for MoN, Fe > Co for WN, Ni > Co > Fe> Mn for WC) may indirectly improve the HER catalytic performance. It is worth noting that applying a certain strain (e.g. 2.5% tensile strain for MoN, 5% compressive strain for WN, WC) is helpful for improving the HER catalytic performance. Our work is instructive for HER catalyst development in terms of doping and strain. |
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Keywords: | Hydrogen evolution reaction Surface strain Exchange current density D-band center Doping effect Gibbs free energy |
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