Topological electride Hf2Se: Enhanced hydrogen evolution reaction activity from nontrivial topological Fermi arc

Abstract

Recently, the emergence of topological electride catalysts has attracted significant attention in the fields of condensed matter physics, chemistry, and materials science. In this study, we found that electride Hf₂Se exhibits various types of topological quantum states under the constraint of symmetric operations, particularly the Weyl point (WP) located at the K valley. The WP is closely aligned with the Fermi level and generates an extensive Fermi arc surface state on the (001) surface. In addition, electride Hf₂Se exhibits a lower work function on the (001) surface. Remarkably, electride Hf₂Se exhibits extremely high stability in both air and water environments. The catalytic activity of electride Hf₂Se for hydrogen evolution reaction (HER) was significantly improved by utilizing its robust surface state and low work function. Therefore, we provide a new insight into the application of electrides in HER.