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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 (|ΔG_H|) 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.