CO oxidation mechanism on the gamma-Al2O3 supported single Pt atom: First principle study
Gao, HW
2016
发表期刊APPLIED SURFACE SCIENCE
卷号379期号:8页码:347-357
摘要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.
关键词Co Oxidation Single Pt Gamma-al2o3 Dft Mechanism
DOI10.1016/j.apsusc.2016.04.009
收录类别SCI
WOS记录号WOS:000376819300047
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被引频次:12[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/4641
专题中国科学院特殊环境功能材料与器件重点试验室
通讯作者Gao, HW
作者单位Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Funct Mat & Devices Special Environm, Lab Environm Sci & Technol, Urumqi 830011, Peoples R China
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Gao, HW. CO oxidation mechanism on the gamma-Al2O3 supported single Pt atom: First principle study[J]. APPLIED SURFACE SCIENCE,2016,379(8):347-357.
APA Gao, HW.(2016).CO oxidation mechanism on the gamma-Al2O3 supported single Pt atom: First principle study.APPLIED SURFACE SCIENCE,379(8),347-357.
MLA Gao, HW."CO oxidation mechanism on the gamma-Al2O3 supported single Pt atom: First principle study".APPLIED SURFACE SCIENCE 379.8(2016):347-357.
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