Theoretical modelling of the Hydrogen evolution reaction on MXenes: A critical review

MXenes, two-dimensional (2D) transition-metal carbides and nitrides with diverse compositions and structures, have attracted notable attention due to their potential as promising alternatives to the conventional Pt-group catalysts for the hydrogen evolution reaction (HER). Hereby, we analyze the state-of-art approaches in theoretical modelling HER in MXenes with the aim of assessing their intrinsic activity for this crucial electrocatalytic reaction, analyze diverse thermodynamic and electronic properties proposed as descriptors, inspect kinetic aspects, and explore linear scaling relations. Ultimately, we present an overview of the challenges, perspectives, and future research of HER in MXenes.

Automated summary

MXenes, as two-dimensional transition-metal carbides and nitrides, have attracted attention as promising alternatives to conventional Pt-group catalysts for the hydrogen evolution reaction (HER). In this article, the state-of-art approaches in theoretical modeling HER in MXenes are analyzed to assess their intrinsic activity, diverse thermodynamic and electronic properties proposed as descriptors are examined, kinetic aspects are inspected, and linear scaling relations are explored. Finally, an overview of the challenges, perspectives, and future research of HER in MXenes is presented.