Defect engineering strategies in monolayer VSe2 for enhanced hydrogen evolution reaction: a computational study

Abstract Defect engineering is a powerful strategy for enhancing the catalytic properties of monolayer VSe 2 . In this work, we used density functional theory (DFT) to investigate the impact of point defects and hydrogen adsorption sites on the hydrogen evolution reaction (HER) activity of VSe 2 . We analyzed the formation energies and hydrogen adsorption behavior of single and double vacancies in VSe 2 . The results show that V vacancy defect (D2), consecutive V-Se double vacancy defect (D3), and separate V-Se double defect (D4) exhibit the enhanced HER activity with Gibbs free energies (Δ G H * = 0.04 eV, 0.04 eV and 0.06 eV, respectively) even surpassing that of platinum (Δ G H * = − 0.1 eV). This study highlights the potential of defect-engineered VSe 2 for efficient hydrogen evolution.