High-Performance Hydrogen Evolution Reaction Catalysts in Two-Dimensional Nodal Line Semimetals

• DOI: 10.1021/acsami.3c12316
• Publication Date: 2023-10-25T19:52:18Z
• Authors: Lirong Wang; Min Zhao; Jianhua Wang; Ying Liu; Guodong Liu; Xiaotian Wang; Gang Zhang; Xiaoming Zhang
• Keywords: Line (geometry)

The discipline of topological quantum catalysts (TQCs) is developing due to the emergence exotic materials and their corresponding catalysts. Although a series 3D TQCs with different signatures are proposed, 2D in semimetals still rarely touched by others. As typical example, we proposed that nodal line semimetal Cu2Si monolayer superior TQC for hydrogen evolution reaction (HER). Using first-principles calculations, find exhibits two Γ-centered lines (L1 L2) kz = 0 plane. Gibbs free energy (ΔGH*) as low 0.195 eV, comparable Pt, better than other conventional Moreover, it found changing position (relative Fermi level) under electron/hole conditions can effectively affect catalytic activity HER. Besides Cu2Si, high HER performance semimetals, Ti3C2, Cr2S3, ScCl, CuSe, also theoretically determined. These results highlight critical role studying electrocatalytic mechanisms benefit seeking high-performance without noble metals on scale.