The HER activity and related electronic properties of monolayer binary V–V compound SbP under the biaxial strains are discussed by employing the first-principles calculations based on DFT. It is found that different compressive and tensile strains would modulate the ΔGH*, εLUS partial charge density affecting the HER activity, and band structures of phosphorene for electrocatalysis. Particularly, as the ΔGH* decreases, the HER activity of strained SbP is improved under the compressive strains. Importantly, in the condition of applying − 6%...
