Density functional theory (DFT) was used to investigate the hydrogen evolution reaction (HER) on monolayer VSe doped by transition metal (TM) (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Rh, Ir), in which Se or V is replaced by TM atoms (denoted as TM@Se or TM@V). Introducing transition metals (TMs) into the VSe monolayer can alter its electronic structure and catalytic properties. The choice of transition metal dopants and their configurations can significantly impact the catalytic performance of the material. It is illustrated that the TM@V systems are more stable than TM@Se configurations. Moreover, Co@V, Cu@V, Fe@V Zn@V and Cu@Se exhibit the lower ΔG* values of 0.07, 0.09, 0.10, 0.12 and −0.1 eV, respectively, and ΔG* values are very close to the ideal value of zero and are superior to precious metal Pt (ΔG* = −0.1eV). Based on the scaling relationship of ΔG* of H* intermediate, the volcano diagram and exchange current density diagram are established. It is predicted that Cu@V, Co@V, Fe@V, Zn@V structures could provide large exchange current of −1.6, −1.22, −1.7, −2 i/(Acm), respectively.

中文翻译：

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过渡金属掺杂单层 VSe2 析氢反应的计算研究：DFT 方法


采用密度泛函理论（DFT）研究了过渡金属（TM）（Sc、Ti、V、Cr、Mn、Fe、Co、Ni、Cu、Zn、Rh、 Ir)，其中Se或V被TM原子取代(表示为TM@Se或TM@V)。将过渡金属 (TM) 引入 VSe 单层可以改变其电子结构和催化性能。过渡金属掺杂剂及其构型的选择可以显着影响材料的催化性能。结果表明，TM@V 系统比 TM@Se 配置更稳定。此外，Co@V、Cu@V、Fe@V、Zn@V 和 Cu@Se 表现出较低的 ΔG* 值，分别为 0.07、0.09、0.10、0.12 和 -0.1 eV，并且 ΔG* 值非常接近理想值为零，优于贵金属 Pt (ΔG* = −0.1eV)。根据H*中间体ΔG*的比例关系，建立了火山图和交换电流密度图。预计Cu@V、Co@V、Fe@V、Zn@V结构可分别提供-1.6、-1.22、-1.7、-2 i/(Acm)的大交换电流。