High-throughput computational screening for Ni-based topological catalysts: Catalytic performance in hydrogen evolution reaction

Ni-based catalysts are promising alternatives to Pt for the hydrogen evolution reaction (HER), and topological Ni-based materials are particularly appealing because their robust nontrivial surface states can enhance charge transfer and intermediate adsorption. Motivated by these advantages, our high-throughput computational screening of the latest Materials Project database identifies 46 Ni-based potential topological HER catalysts, exhibiting a Gibbs free energy change |ΔG_H*|< 0.2 eV. Furthermore, we have conducted a detailed study of two representative candidates, Ni₃Ge and NiBi, which show |ΔG_H*| of 0.117 and 0.08 eV, respectively. By considering different surfaces and tuning the corresponding bulk topology via strain or doping, we show that catalytic performance scales with the density of topological surface states, which strongly influences charge transfer during the HER process. These findings establish a strong correlation between topological electronic structure and HER activity, providing a predictive descriptor and a general strategy for the design of efficient topological HER catalysts.