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

Literature Information

Publication Date 2014-04-28
DOI 10.1039/C4CP00540F
Impact Factor 3.676
Authors

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


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Abstract

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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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