Ordered clustering of anion vacancies in PtX2 (X=S, Se, Te) monolayer for hydrogen evolution reaction

Recently, a new-type nanotechnology has been developed to introduce ordered clustering of Te vacancies into PtTe 2 monolayer to discuss the potential application in hydrogen evolution reaction (HER). However, the correlation between defect-related electronic structure and catalytic activity is not well understood, because which is strongly depended on the structure deformation and vacancy distribution. Herein, a series of PtX 2 (X=S, Se, Te) monolayers are proposed to disclose the synergistic effect between anion vacancy distribution and structural deformation onto regulating the HER performance. The calculations reveal that ordered clustering of anion vacancies can lead to some particular defect-related electronic states into the bandgap, in which the bonding configuration and Gibbs free energy of adsorbed hydrogen are optimized correspondingly. In this work, we propose a new insight into designing catalyst electronic structure and reaction activity.