Dynamics of Hydrogen Spillover on Pt/γ-Al2O3Catalyst Surface: A Quantum Chemical Molecular Dynamics Study

The hydrogen spillover mechanism has earned intensive interest in the past decades because it plays a vital role in emerging technologies for the reduction of NO x in automobile exhausts. Hydrogen spillover arises in hydrogen-catalyzed reactions on a supported metal catalyst. In the present study, we applied quantum chemical molecular dynamics (QCMD) to investigate the mechanism of the hydrogen spillover process on a Pt/γ-Al 2 O 3 catalyst surface for the first time. The direct observation of dissociative adsorption of hydrogen and diffusion of hydrogen on a Pt/γ-Al 2 O 3 catalyst surface were successfully investigated. The diffusion of the hydrogen atom in the gas phase explains the high reactivity observed in the hydrogen spillover mechanism.