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For electrochemical hydrogen evolution reaction (HER), developinghigh-performance catalysts without containing precious metals has been a majorresearch focus in the current. Herein, we show the feasibility of HER catalyticenhancement in Ni-based materials based on topological engineering from hybridWeyl states. Via a high-throughput computational screening from 140 000materials, we identify a chiral compound NiSi is a hybrid Weyl semimetal (WSM)with showing bulk type-I and type-II Weyl nodes and long surface Fermi arcsnear the Fermi level. Sufficient evidences verify that topological chargecarriers participate in the HER process, and make the certain surface of NiSihighly active with the Gibbs free energy nearly zero (0.07 eV), which is evenlower than Pt and locates on the top of the volcano plots. This work opens up anew routine to develop no-precious-metal-containing HER catalysts viatopological engineering, rather than traditional defect engineering, dopingengineering, or strain engineering.

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