Zhao Min, Meng Weizhen, Wang Lirong, He Zeqing, Jin Lei, Liu Ying, Dai Xuefang, Zhang Xiaoming, Li Hongshi, Liu Guodong
State Key Laboratory of Reliability and Intelligence of Electrical Equipment, and School of Materials Science and Engineering, Hebei University of Technology, Tianjin, 300130, China.
College of Physics, Hebei Key Laboratory of Photo physics Research and Application, Hebei Normal University, Shijiazhuang, 050024, China.
Phys Chem Chem Phys. 2023 Oct 11;25(39):26566-26574. doi: 10.1039/d3cp02721j.
An excellent catalyst generally meets three indicators: high electron mobility, high surface density of states and low Gibbs free energy (Δ) [H. Luo , 2022, , 611-624]. Recent studies have confirmed that topological materials exhibit more advantages than conventional precious metals with regard to the above-mentioned indicators. Herein, based on DFT calculations and symmetry analysis, we discovered for the first time that the topological surface states of MgBi with a Kagome lattice promote hydrogen evolution reactions (HERs). In particular, there exists a snake-like type-II nodal loop (NL), located on = 0 plane in MgBi. Besides, the NL forms a topologically protected drumhead surface state on the (001) surface. It was found that the Δ (0.176 eV) value of the (001) surface is comparable to that of the precious metal Pt. Then, through hole doping and strain regulation, it was found that the catalytic activity of MgBi is closely related to the drumhead surface state formed by NL. With the above-mentioned results, this study not only provides a promising candidate material for hydrogen electrolysis, but also deepens our understanding of the dominant factors of NL semimetals for the catalytic activity.
高电子迁移率、高表面态密度和低吉布斯自由能（Δ）[H. Luo, 2022, , 611 - 624]。最近的研究证实，拓扑材料在上述指标方面比传统贵金属具有更多优势。在此，基于密度泛函理论（DFT）计算和对称性分析，我们首次发现具有 Kagome 晶格的 MgBi 的拓扑表面态促进析氢反应（HERs）。特别地，在 MgBi 中存在一个位于 = 0 平面的蛇形 II 型节线环（NL）。此外，该 NL 在（001）表面形成了一种拓扑保护的鼓面表面态。研究发现（001）表面的 Δ（0.176 eV）值与贵金属 Pt 相当。然后，通过空穴掺杂和应变调控，发现 MgBi 的催化活性与由 NL 形成的鼓面表面态密切相关。基于上述结果，本研究不仅为水电解提供了一种有前景的候选材料，还加深了我们对 NL 半金属催化活性主导因素的理解。
