Periodic density functional and tight-binding quantum chemical molecular dynamics study of surface hydroxyl groups on ZrO2(111)-supported Pt catalyst

Periodic density functional and tight-binding quantum chemical molecular dynamics calculations were employed to clarify the characteristics and dynamics of surface hydroxyl groups on Pt/ZrO2 catalysts. We applied the periodic density functional theory calculations to the investigations on the effect of hydroxyl groups on the adsorption characteristics of Pt atom on ZrO2(111) support and hydroxyl groups were found to decrease the adsorption energy of Pt atom on the ZrO2(111) support. Furthermore, we applied our original tight-binding quantum chemical molecular dynamics method to the clarification of the dynamic behaviors of the hydroxyl group on the Pt/ZrO2(111) and ZrO2(111) surface. We found that the Pt atom triggers the migration and hopping of the H atom of the hydroxyl group. The migration of H atoms on the Pt/ZrO2 catalyst was discussed in the sight of their catalytic activity.