Efficient Nitrogen Reduction on Weyl Antiferromagnet Mn3 Sn

Abstract

Topological semimetals have gradually emerged as excellent catalysts owing to their robust surface states. Recently, Mn₃ X (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 Mn₃ Sn (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 Mn₃ Sn is higher than that of the (001) surfaces of the homologues Cr₃ Sn and Mo₃ Sn. The construction and catalytic performance of other types of Mn₃ Sn surfaces are also investigated. Our findings highlight the feasibility of applying topological Weyl semimetals as electrocatalysts for N₂ reduction.

Keywords: Mn3Sn; Nitrogen Reduction; Weyl Antiferromagnet.