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

Abstract

Abstract Defect engineering is a powerful strategy for enhancing the catalytic properties of monolayer VSe2. 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 VSe2. We analyzed the formation energies and hydrogen adsorption behavior of single and double vacancies in VSe2. 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 (ΔG H* = 0.04 eV, 0.04 eV and 0.06 eV, respectively) even surpassing that of platinum (ΔG H* = − 0.1 eV). This study highlights the potential of defect-engineered VSe2 for efficient hydrogen evolution.