Two-dimensional (2D) photo- and electrocatalysts play a key role in hydrogen production through water splitting, and much efforts have been undertaken to seek a low-cost and efficient alternative candidate to noble-metal Pt. Herein, the method of introducing several different transition-metal atoms to tune the catalytic properties of 2D MBene is proposed. Density functional theory calculations reveal that the H-O bonding strength can be weakened by charge transfer between the oxygen atom and the introduced single-metal atom. The weakening of the bond greatly improves the MBene catalytic activity of hydrogen evolution reaction. Interestingly, the Gibbs free energy (|ΔGH|) of W2B2O2 decreases from |-0.67| to 0.013 eV by embedding a V adatom. This work should initiate 2D material MBene applications in green catalysis and energy sectors.
Keywords: DFT; HER; MBenes; charge density difference; free energy.