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.
KeywordsDFT Pt–Graphene Co N2O
This work was funded by the General Program of National Natural Science Foundation of China (21263023), National Natural Science Foundation of Gansu (No.1606RJYG220), and the General Program of Key Laboratory of Hexi Corridor Resources Utilization of Gansu (No. XZ1606).
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