Local hydrated structure of an Fe2+/Fe3+ aqueous solution: an investigation using a combination of molecular dynamics and X-ray absorption fine structure methods
Ye Q(叶青); Chen X(陈兴); Zhou J(周靖); Zhao HF(赵海峰); 吴自玉 ;Ye, Q; Chen, X; Zhou, J; Zhao, HF; Chu, WS; Zheng, XS; Marcelli, A; Wu, ZY
刊名CHINESE PHYSICS C
2013
卷号37期号:3页码:38003
关键词Fe2+ and Fe3+ aqueous solution XAS molecular dynamics
学科分类Physics
DOI10.1088/1674-1137/37/3/038003
英文摘要The hydrated shell of both Fe2+ and Fe3+ aqueous solutions are investigated by using the molecular dynamics (MD) and X-ray absorption structure (XAS) methods. The MD simulations show that the first hydrated shells of both Fe2+ and Fe3+ are characterized by a regular octahedron with an Fe-O distance of 2.08 angstrom for Fe2+ and 1.96 angstrom for Fe3+, and rule out the occurrence of a Jahn-Teller distortion in the hydrated shell of an Fe2+ aqueous solution. The corresponding X-ray absorption near edge fine structure (XANES) calculation successfully reproduces all features in the XANES spectra in Fe2+ and Fe3+ aqueous solution. A feature that is located at energy 1 eV higher than the white line (WL) in an Fe3+ aqueous solution may be assigned to the contribution of the charge transfer.
收录类别SCI
WOS记录号WOS:000320597000021
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被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/224756
专题中国科学院高能物理研究所_多学科研究中心_期刊论文
中国科学院高能物理研究所_多学科研究中心
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Ye Q,Chen X,Zhou J,et al. Local hydrated structure of an Fe2+/Fe3+ aqueous solution: an investigation using a combination of molecular dynamics and X-ray absorption fine structure methods[J]. CHINESE PHYSICS C,2013,37(3):38003.
APA 叶青.,陈兴.,周靖.,赵海峰.,吴自玉 ;Ye, Q.,...&Wu, ZY.(2013).Local hydrated structure of an Fe2+/Fe3+ aqueous solution: an investigation using a combination of molecular dynamics and X-ray absorption fine structure methods.CHINESE PHYSICS C,37(3),38003.
MLA 叶青,et al."Local hydrated structure of an Fe2+/Fe3+ aqueous solution: an investigation using a combination of molecular dynamics and X-ray absorption fine structure methods".CHINESE PHYSICS C 37.3(2013):38003.
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