Design of High-Efficiency Hydrogen Evolution Catalysts in a Chiral Crystal

Abstract

The design of highly efficient hydrogen evolution reaction (HER) catalysts is one of the most important tasks for electrochemical water splitting in the field of renewable energy resources. In this work, via an effective combination of topologically trivial electronic intensity and the topologically nontrivial energy window, we predicted high catalytic performance in chiral material SiTc, with a close-to-zero hydrogen adsorption Gibbs free energy (−0.062 eV). With both a large intrinsic projected Berry phase and close-to-zero Gibbs free energy, SiTc provides a promising candidate for the HER catalysis reaction. In addition, this work offers an effective strategy for designing more potentially high activity topological electrocatalysts via the combination of topological states and high electronic intensity in metals.