Carbon monoxide oxidation catalysed by defective palladium chloride: DFT calculations, EXAFS, and in situ DRIRS measurements

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	Carbon monoxide oxidation catalysed by defective palladium chloride: DFT calculations, EXAFS, and in situ DRIRS measurements
	Li, QH; Qiao, LY; Chen, RP; Ma, ZJ; Si, R; Yao, YG; Wu, KC
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2016
卷号	18 期号:4 页码:2784—2791
关键词	DENSITY-FUNCTIONAL THEORY SINGLE-ATOM CATALYSIS CO OXIDATION REACTION-MECHANISM PREFERENTIAL OXIDATION PD(II)/BETA ZEOLITES DIMETHYL OXALATE PD METHANOL SURFACE
ISSN号	1463-9076
通讯作者	Yao, YG ; Wu, KC (reprint author), Chinese Acad Sci, Fujian Inst Res Struct Matter, Key Lab Coal Ethylene Glycol & Its Related Techno, Fuzhou 350002, Peoples R China.
英文摘要	We examined the potential catalytic role of the palladium chloride catalyst in CO oxidation using density functional theory and experimental investigations. The active plane of the palladium chloride catalyst is identified as (140). We found that the defective PdCl2(140) surface is able to facilitate the activation of O-2 and subsequently promote the oxidation of CO. The most significant reaction channel, the Eley-Rideal mechanism (M-ER1), proceeds first by a peroxo-type (OOCO) intermediate formation, second by O adsorption with the first CO2 release, then by the second CO attraction and the second CO2 formation, and finally by the second CO2 desorption and restoration of the defective PdCl2(140) surface. The rate-determining step is the formation of the second CO2 in the whole catalytic cycle. Compared to the previously reported catalytic systems, the reaction activation barrier (0.54 eV) of CO oxidation in the PdCl2 catalyst is low, indicating PdCl2 as a potential high-performance catalyst for CO oxidation. The present results enrich our understanding of CO oxidation of Pd-based catalysts and provide a basis for fabricating Pd-based catalysts with high activity.
收录类别	SCI
语种	英语
WOS记录号	WOS:000369506000055
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/25658]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
推荐引用方式 GB/T 7714	Li, QH,Qiao, LY,Chen, RP,et al. Carbon monoxide oxidation catalysed by defective palladium chloride: DFT calculations, EXAFS, and in situ DRIRS measurements[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2016,18(4):2784—2791.
APA	Li, QH.,Qiao, LY.,Chen, RP.,Ma, ZJ.,Si, R.,...&Wu, KC.(2016).Carbon monoxide oxidation catalysed by defective palladium chloride: DFT calculations, EXAFS, and in situ DRIRS measurements.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,18(4),2784—2791.
MLA	Li, QH,et al."Carbon monoxide oxidation catalysed by defective palladium chloride: DFT calculations, EXAFS, and in situ DRIRS measurements".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.4(2016):2784—2791.