4.7 Article

CO oxidation mechanism on the γ-Al2O3 supported single Pt atom: First principle study

期刊

APPLIED SURFACE SCIENCE
卷 379, 期 -, 页码 347-357

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ELSEVIER
DOI: 10.1016/j.apsusc.2016.04.009

关键词

CO oxidation; Single Pt; gamma-Al2O3; DFT; Mechanism

资金

  1. Recruitment Program of Global Experts
  2. Director Foundation of XTIPC, CAS [2015RC011]

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Understanding the role of metal-support interaction for the supported single-atom catalysts is very important in heterogeneous catalysis. Here, Three different CO oxidation mechanisms on Pt/gamma-Al2O3 catalyst were probed by periodic density functional theory (DFT) calculations in detail, namely the reactive O*-O-C*=O intermediate mechanism, the reactive CO3 intermediate mechanism and the Pt-Al3+ double sites mechanism. According to the calculated results analysis, we concluded that the dominant reaction pathway at the low temperatures is the reactive O*-O-C*=O intermediate mechanism. Our results are in very good agreement with the experimental evidence for O*-O-C*=O coverage on Pt/gamma-Al2O3 at room temperature by an in situ diffuse reflectance infrared detector. (C) 2016 Elsevier B.V. All rights reserved.

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