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; 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.
2016
发表期刊PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
卷号18期号:4页码:2784—2791
文章类型期刊文献
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.
关键词Density-functional Theory Single-atom Catalysis Co Oxidation Reaction-mechanism Preferential Oxidation Pd(Ii)/beta Zeolites Dimethyl Oxalate Pd Methanol Surface
DOI10.1039/c5cp07309j
收录类别SCI
语种英语
WOS记录号WOS:000369506000055
引用统计
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/25658
专题中科院上海应用物理研究所2011-2018年
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.
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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.
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