Catalytic oxidation of CO by N2O on neutral Y2MO5 (M = Y, Al) clusters: a density functional theory studyElectronic supplementary information (ESI) available: The others possible pathways for the redox reaction are presented in Fig. S3-S7, S11 and 12. Numerical electron spin density (in |e|) for the structures presented in the energy profiles of Fig. 5 and 6 are shown in Fig. S8 and 9. The Cartesian coordinates for the reactants, intermediates, transition states and the products shown in the ene

• Main Authors: Fang, Hong-Ling, Xu, Lei, Li, Jia, Wang, Bin, Zhang, Yong-Fan, Huang, Xin
• Format: Article
• Language: English
• ISSN: 2046-2069
• DOI: 10.1039/c5ra11695c

Density functional theory (DFT) calculations are employed to investigate the full catalytic cycle of CO oxidation by N 2 O on yttrium oxide clusters Y 2 MO 5 (M = Y, Al) in the gas-phase. Extensive structural searches show that both the ground-state structures of Y 3 O 5 and Y 2 AlO 5 contain an oxygen radical (O t &z.rad;) which plays an important role in CO oxidation. Energy profiles are calculated to determine the reaction mechanisms. Molecular electrostatic potential maps (MEPs) and natural bond orbital (NBO) analyses are employed to rationalize the reaction mechanisms. The results indicate that the whole catalytic cycle for the reaction CO + N 2 O → CO 2 + N 2 , conducted by yttrium oxide clusters Y 2 MO 5 (M = Y, Al), is favored both thermodynamically and kinetically. Moreover, compared with the previous report on di-nuclear YAlO 3 + &z.rad; and Y 2 O 3 + &z.rad;, it's obvious we can conclude that tri-nuclear Y 3 O 5 and Y 2 AlO 5 exhibit greatly enhanced catalytic activity toward CO/N 2 O couples. The full catalytic cycle of CO oxidation by N 2 O on neutral Y 2 MO 5 (M = Y, Al) clusters has been studied in the current work.