A first principles investigation of the NO oxidation mechanism on Pt/γ-Al2O3

Abstract

We report first principle calculations about the NO oxidation mechanism on Pt_n/γ-Al₂O₃(110) with an aim to improve the understanding of the catalytic activity and the catalytic process. Here, two different NO oxidation mechanisms on Pt_n/γ-Al₂O₃(110) were probed by DFT (density functional theory) in detail, namely the reactive NO₃ intermediate mechanism and the reactive OONO* intermediate mechanism. According to DFT results analysis, it was found that the reactive OONO* intermediate mechanism is kinetically more favorable.