Topological semimetals have been recognized as excellent catalysts due to their robust surface states. In this study, the (001) surface of noncollinear antiferromagnetic Weyl semimetal Mn₃Sn is proved to be favorable for N₂ reduction with a low onset potential.

Abstract

Topological semimetals have gradually emerged as excellent catalysts owing to their robust surface states. Recently, Mn₃X (X=Sn, Ge, and Ir), which exhibits noncollinear antiferromagnetic phases at room temperature, has been found to possess energy bands that are characteristic of Weyl semimetals. In this study, we demonstrate that the perfect Mn₃Sn (001) surface is favorable for N₂ reduction with a low onset potential. According to a theoretical criterion, the catalytic performance of the (001) surface of Mn₃Sn is higher than that of the (001) surfaces of the homologues Cr₃Sn and Mo₃Sn. The construction and catalytic performance of other types of Mn₃Sn surfaces are also investigated. Our findings highlight the feasibility of applying topological Weyl semimetals as electrocatalysts for N₂ reduction.