Theoretical progress of MXenes as electrocatalysts for the hydrogen evolution reaction

Abstract

Two-dimensional transition metal carbides, nitrides and carbonitrides (MXenes) have been extensively investigated in recent years as electrocatalysts for the hydrogen evolution reaction (HER). Significant progress has been achieved in the research of MXenes as HER electrocatalysts, in which theoretical computations perform an essential role. Hereby, we review the recent computational research on the MXene-based HER, which covers structural and electronic properties, surface terminal group tunability, hetero-atom doping, surface modification, crucial activity descriptors, and advances in theoretical computational methods. Additionally, several specific perspectives for the future development of MXenes as HER electrocatalysts are presented. We firmly believe that the consideration of realistic reaction environments under electrochemical conditions, including the pH value and electrode potential, the application of advanced calculation methods, and the close integration of theory and experiments, will lead to a vigorous advancement in the mechanistic understanding of MXenes as HER electrocatalysts.