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题名:
Carbon monoxide oxidation catalysed by defective palladium chloride: DFT calculations, EXAFS, and in situ DRIRS measurements
作者: Li, QH; Qiao, LY; Chen, RP; Ma, ZJ; Si, R; Yao, YG; Wu, KC
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
出版日期: 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
DOI: 10.1039/c5cp07309j
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.
文章类型: 期刊文献
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
ISSN号: 1463-9076
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sinap.ac.cn/handle/331007/25658
Appears in Collections:中科院上海应用物理研究所2011-2017年_期刊论文

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Recommended Citation:
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,2016-01-01,18(4):2784—2791.
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文件名: Carbon monoxide oxidation catalysed by defective palladium chloride DFT calculations, EXAFS, and in situ DRIRS measurements.pdf
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