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

CORC > 新疆理化技术研究所 > 中国科学院新疆理化技术研究所 > 中国科学院特殊环境功能材料与器件重点试验室

	CO oxidation mechanism on the gamma-Al2O3 supported single Pt atom: First principle study
	Gao, HW
刊名	APPLIED SURFACE SCIENCE
	2016
卷号	379 期号:8 页码:347-357
关键词	CO oxidation Single Pt gamma-Al2O3 DFT Mechanism
通讯作者	Gao, HW
英文摘要	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.
收录类别	SCI
WOS记录号	WOS:000376819300047
内容类型	期刊论文
源URL	[http://ir.xjipc.cas.cn/handle/365002/4641]
专题	新疆理化技术研究所_中国科学院特殊环境功能材料与器件重点试验室
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
推荐引用方式 GB/T 7714	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.