Zhao Min, Wang Shengcong, Li Hongshi, Jin Lei, Liu Ying, Dai Xuefang, Zhang Xiaoming, Liu Guodong
Hebei Engineering Laboratory of Photoelectronic Functional Crystals, School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China.
iScience. 2025 Aug 14;28(9):113352. doi: 10.1016/j.isci.2025.113352. eCollection 2025 Sep 19.
Hydrogen energy is a key sustainable source, demanding highly active and stable hydrogen evolution reaction (HER) catalysts. However, finding excellent hydrogen evolution catalysts with high catalytic performance and stability is still a challenge. Recently, topological materials have attracted much attention due to their high electron mobility, high surface density of states, and robustness. Using first-principles calculations, we find that the APt materials have triple degenerate point at high symmetry points Γ, such that the presence of symmetry-protected nodes ensures long Fermi arcs on the surface with extremely high catalytic activity. Moreover, the important influence of the topological properties in the HER is explored by conducting external perturbations, such as strain and hole injection. Our work not only reduces the use of the traditional precious metal hydrogen evolution catalyst Pt, but also provides a new idea for the design of high-performance hydrogen evolution catalysts.
氢能是一种关键的可持续能源，需要高活性和稳定的析氢反应（HER）催化剂。然而，找到具有高催化性能和稳定性的优异析氢催化剂仍然是一个挑战。最近，拓扑材料因其高电子迁移率、高表面态密度和稳定性而备受关注。通过第一性原理计算，我们发现APt材料在高对称点Γ处有三重简并点，因此对称保护节点的存在确保了表面上具有极高催化活性的长费米弧。此外，通过施加应变和空穴注入等外部扰动，探索了拓扑性质在析氢反应中的重要影响。我们的工作不仅减少了传统贵金属析氢催化剂Pt的使用，还为高性能析氢催化剂的设计提供了新思路。
