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.
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