Direct CO oxidation by lattice oxygen on the SnO2(110) surface: a DFT study

文献情報

出版日 2014-04-28

DOI 10.1039/C4CP00540F

インパクトファクター 3.676

著者

Zhansheng Lu, Dongwei Ma, Lin Yang, Xiaobing Wang, Guoliang Xu, Zongxian Yang

原文を見る

要旨

As a noble-metal-free catalyst for CO oxidation, SnO2 has sparked worldwide interest owing to its highly reactive lattice oxygen atoms and low cost. The current density functional theory (DFT) results demonstrate the process of CO oxidation by lattice oxygen on the SnO2(110) surface and the recovery of the reduced surface by O2. It is found that CO can be easily oxidized on the SnO2(110) surface following the Mars–van Krevelen mechanism. The adsorbed oxygen turns into various oxygen species by transferring electron(s) to the chemisorbed oxygen, which is only found on the partially reduced SnO2−x surface, but not on the perfect SnO2(110) surface: O2(gas) ↔ O2(ad) ↔ O2−(ad) ↔ O22−(ad) ↔ O2−(lattice) + O−(ad). The calculated stretching frequencies would help to distinguish the various adsorbed species observed in experiment and of course help in the assignment of vibrational modes in the experimental spectra.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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