Abstract Scope |
MXenes, a 2D material emerging recently, has attracted more and more attentions in the field of energy storage due to its adjustable layers, hydrophilic surface and excellent conductivity.
V2XO2(X = C, N) has been successfully synthesized as a MXenes, which has potential value for electrocatalytic hydrogen evolution reaction (HER). In this work, the stability, electronic structure and catalytic hydrogen evolution properties of 27 kinds of metal single atom doping with V2XO2 base 2D MXenes were systematically selected by DFT and high-throughput calculation. It is found that metal doping can not only control the stability, but also tune the adsorption capacity of hydrogen and the catalytic active sites. Through the analysis of the crystal structure and electronic properties, the metal doping can effectively achieve the single atom catalytic effect. This work can provide theoretical guidance for the application of 2D MXenes in the field of single atom catalytic HER. |