Chinese Physics C > 2013, Vol. 37 > Issue(3): 038003 DOI: 10.1088/1674-1137/37/3/038003

Local hydrated structure of an Fe²⁺/Fe³⁺aqueous solution: an investigation using a combination of molecular dynamics and X-ray absorption fine structure methods

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The hydrated shell of both Fe ²⁺and Fe ³⁺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 Fe ²⁺and Fe ³⁺are characterized by a regular octahedron with an Fe-O distance of 2.08Å for Fe ²⁺and 1.96Å for Fe ³⁺, and rule out the occurrence of a Jahn-Teller distortion in the hydrated shell of an Fe ²⁺aqueous solution. The corresponding X-ray absorption near edge fine structure (XANES) calculation successfully reproduces all features in the XANES spectra in Fe ²⁺and Fe ³⁺aqueous solution. A feature that is located at energy 1 eV higher than the white line (WL) in an Fe ³⁺aqueous solution may be assigned to the contribution of the charge transfer.

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YE Qing, CHEN Xing, ZHOU Jing, ZHAO Hai-Feng, CHU Wang-Sheng, ZHENG Xu-Sheng and WU Zi-Yu. Local hydrated structure of an Fe ²⁺/Fe ³⁺aqueous solution: an investigation using a combination of molecular dynamics and X-ray absorption fine structure methods[J]. Chinese Physics C, 2013, 37(3): 038003. doi: 10.1088/1674-1137/37/3/038003

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Received: 2012-04-27
Revised: 2012-08-14

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通讯作者:陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

Local hydrated structure of an Fe²⁺/Fe³⁺aqueous solution: an investigation using a combination of molecular dynamics and X-ray absorption fine structure methods

Corresponding author:CHEN Xing,

Corresponding author:WU Zi-Yu,

Received Date:2012-04-27

Accepted Date:2012-08-14

Available Online:2013-03-05

Abstract: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 2.08Å for Fe²⁺and 1.96Å 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.

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Local hydrated structure of an Fe²⁺/Fe³⁺aqueous solution: an investigation using a combination of molecular dynamics and X-ray absorption fine structure methods

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