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题名: Interaction of FeO- with water: anion photoelectron spectroscopy and theoretical calculations
作者: Zhao, Li-Juan1, 2;  Xu, Xi-Ling1;  Xu, Hong-Guang1;  Feng, Gang3;  Zheng, Wei-Jun1
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2017-08-21
DOI: 10.1039/c7cp03870d
卷: 19, 期:31, 页:21112-21118
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 interactions of FeO- with water molecules were studied by using photoelectron spectroscopy and density functional theoretical calculations. It is found that a dihydroxyl species, Fe(OH)(2)(-/0), can be formed when FeO-/0 interacts with the first water molecule. The complexes formed via the interactions between FeO-/0 and n water molecules can be viewed as Fe(OH)(2)(H2O)(n-1)(-/0), in which (n - 1) H2O molecules interact with a Fe(OH)(2) core. For Fe(OH)(2)(-/0) and Fe(OH)(2)(H2O) , the Fe(OH)(2) unit has two conformers with the two OH groups oriented differently. The vertical detachment energies (VDEs) of FeO2H2(H2O)(n-1)(-) (n = 1- 4) are measured to be 1.25 +/- 0.04, 1.66 +/- 0.04, 2.06 +/- 0.04, and 2.37 +/- 0.04 eV, respectively, by experiment. It is also worth mentioning that in the FeO2H2(H2O)(-) anion the water molecule interacts with the Fe(OH)(2) core by forming a hydrogen bond with one of the OH groups, while in neutral FeO2H2(H2O), the water molecule interacts with the Fe atom of the Fe(OH)(2) core via its O atom.
关键词[WOS]: GAS-PHASE ;  IRON-OXIDES ;  THERMOCHEMISTRY ;  HYDROXIDES ;  NI ;  CO ;  CLUSTERS ;  EXCHANGE ;  ATOMS ;  H2O
语种: 英语
WOS记录号: WOS:000407763700081
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/149826
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.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Chongqing Univ, Sch Chem & Chem Engn, Chongqing 401331, Peoples R China

Recommended Citation:
Zhao, Li-Juan,Xu, Xi-Ling,Xu, Hong-Guang,et al. Interaction of FeO- with water: anion photoelectron spectroscopy and theoretical calculations[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2017,19(31):21112-21118.
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