Theoretical investigation for the reaction of N2O with CO catalyzed by Pt-Graphene

To find an efficient catalyst to catalytic conversion of hazardous gases maybe the important way for solving environmental problems. We performed the first-principles density functional theory (DFT) to investigate the CO oxidation by using N2O as an oxidizing agent over an Pt-Graphene catalyst. The results indicated that CO oxidation by N2O on Pt-Graphene may occur via two pathways: (1) Adsorption of N2O followed by CO and (2) Adsorption of CO followed by N2O. Although the CO was more likely to adsorb on the Pt-Graphene than N2O, but when the Pt site was first covered by the CO, the higher barrier energy (20.28 kcal/mol) would limit the reaction to react. However, the N2O molecule was first decomposed on the Pt-site yielding the N2 and O-Pt-Graphene, which was an active species for the CO oxidation. Thus, control of the adsorbing molecules over Pt-Graphene might be a key factor for the activity of the catalyst, and this may open new avenues in searching for oxidation of CO at an economical cost.