Design of A series of high-performance topology catalyst APt3 (A = Dy, Nd, Sc, Sm, Y, Pr) materials

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 APt₃ 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.