Theoretical realization of hybrid Weyl state and associated high catalytic performance for hydrogen evolution in NiSi

Wei Liu; Xiaoming Zhang; Weizhen Meng; Ying Liu; Xuefang Dai; Guodong Liu

doi:10.1016/j.isci.2021.103543

Theoretical realization of hybrid Weyl state and associated high catalytic performance for hydrogen evolution in NiSi

iScience. 2021 Nov 30;25(1):103543. doi: 10.1016/j.isci.2021.103543. eCollection 2022 Jan 21.

Authors

Wei Liu^{1

2}, Xiaoming Zhang^{1

2}, Weizhen Meng^{1

2}, Ying Liu¹, Xuefang Dai¹, Guodong Liu^{1

2}

Affiliations

¹ State Key Laboratory of Reliability and Intelligence of Electrical Equipment, Hebei University of Technology, Tianjin 300130, China.
² School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China.

Abstract

For electrochemical hydrogen evolution reaction (HER), developing high-performance catalysts without containing precious metals have been a major research focus in the present. Herein, we show the feasibility of HER catalytic enhancement in Ni-based materials based on topological engineering from hybrid Weyl states. Via a high-throughput computational screening from ∼140,000 materials, we identify that a chiral compound NiSi is a hybrid Weyl semimetal (WSM) showing bulk type-I and type-II Weyl nodes and long surface Fermi arcs near the Fermi level. Sufficient evidences verify that topological charge carriers participate in the HER process, and make the certain surface of NiSi highly active with the Gibbs free energy nearly zero (0.07 eV), which is even lower than Pt and locates on the top of the volcano plots. This work opens up a new routine to develop no-precious-metal-containing HER catalysts via topological engineering, rather than traditional defect engineering, doping engineering, or strain engineering.

Keywords: Catalysis; Chemistry; Computational chemistry; Computational method in materials science.