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题名: Reactions of Copper and Silver Cations with Carbon Dioxide: An Infrared Photodissociation Spectroscopic and Theoretical Study
作者: Zhao, Zhi1, 2;  Kong, Xiangtao2, 3;  Yang, Dong2, 3;  Yuan, Qinqin2, 3;  Xie, Hua2;  Fan, Hongjun2;  Zhao, Jijun1;  Jiang, Ling2
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2017-05-04
DOI: 10.1021/acs.jpca.7b01320
卷: 121, 页:3220-3226
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The reaction of copper and silver cations with carbon dioxide was studied by mass-selected infrared photo-dissociation spectroscopy. Quantum chemical calculations were performed on these products, which aided the experimental assignments of the infrared spectra and helped to elucidate the geometrical and electronic structures. The Cu+ and Ag+ cations bind to an oxygen atom of CO2 in an end-on configuration via a charge-quadrupole electrostatic interaction in the [M(CO2)(n)](+) complexes. The formation of oxide-carbonyl and carbonyl-carbonate structures is not favored for the interaction of CO2 with Cu+ and Ag+. For n = 3 and 4, the n + 0 structure is preferred. [Note on the nomenclature: Using i + j, i denotes the number of CO2 molecules in the first coordination shell, and j denotes the number of CO2 molecules in the second coordination shell.] The two nearly energy-identical n + 0 and (n 1) + 1 structures coexist in n = 5 and 6. While the six-coordinated structure is favored for [Cu(CO2)(n=7,8)](+), the n + 0 configuration is dominated in [Ag(CO2)(n=7,8)](+). The reaction of CO2 with the cationic metal atoms has been compared to that with the neutral and anionic metal atoms, which would have important implications for understanding the interaction of CO2 with reduction catalysts and rationally designing catalysts for CO2 reduction based on cost-effective transition metals.
关键词[WOS]: DRIVEN REDUCTIVE ACTIVATION ;  INTRACLUSTER REACTIONS ;  SURFACE-CHEMISTRY ;  ANIONIC COMPLEXES ;  GROWTH DYNAMICS ;  CLUSTER IONS ;  GAS ;  SPECTRA ;  ATOMS ;  IDENTIFICATION
语种: 英语
WOS记录号: WOS:000400881200007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/152267
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Elect Beams, Minist Educ, Dalian 116024, Peoples R China
2.Chinese Acad Sci, State Key Lab Mol React Dynam, Collaborat Innovat Ctr Chem Energy & Mat IChEM, Dalian Inst Chem Phys, 457 Zhongshan Rd, Dalian 116023, Peoples R China
3.Univ Chinese Acad Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China

Recommended Citation:
Zhao, Zhi,Kong, Xiangtao,Yang, Dong,et al. Reactions of Copper and Silver Cations with Carbon Dioxide: An Infrared Photodissociation Spectroscopic and Theoretical Study[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2017,121:3220-3226.
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