Local hydrated structure of an Fe<SUP>2+</SUP>/Fe<SUP>3+</SUP> aqueous solution: an investigation using a combination of molecular dynamics and X-ray absorption fine structure methods

YE Qing; CHEN Xing; ZHOU Jing; ZHAO Hai-Feng; CHU Wang-Sheng; ZHENG Xu-Sheng; WU Zi-Yu

doi:10.1088/1674-1137/37/3/038003

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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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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[1]

Weare H. Rev. Mineral, 1987, 17: 143[2] Hochella F, Lower K, Maurice A et al. Science, 2008, 319: 1631[3] Kerisit S, Cooke J, Spagnoli D et al. J. Mater. Chem., 2005, 15: 1454[4] Spagnoli D, Cooke J, Kerisit S et al. J. Mater. Chem., 2006, 16: 1997[5] Valiev M, Kawai R, Adams A et al. J. Am. Chem. Soc., 2003, 125: 9926[6] Valiev M, YANG J, Adams A et al. J. Phys. Chem. B, 2007, 111: 13455[7] Clark L, Hobart E, Neu P. Chem. Rev., 1995, 95: 25[8] Franca F, Maurizio P, Alessandro T et al. Chemical Physics Letters, 1992, 199: 518[9] Tawun R, Bernd R. J. Phys. Chem. A, 2003, 107: 2324[10] Jarzecki A, Anbar D, Spiro G. J. Phys. Chem. A, 2004, 108: 2726[11] Tomasi J, Persico M. Chem. Rev., 1994, 94: 2027[12] Cossi M, Barone V, Cammi R. Chem. Phys. Lett., 1996, 255: 327[13] McWeeny R, Dierksen G. J. Chem. Phys., 1968, 49: 4852[14] Hay J, Wadt R. J. Chem. Phys., 1985, 82: 270[15] Wadt R, Hay J. J. Chem. Phys., 1985, 82: 284[16] Woon E et al. J. Chem. Phys., 1993, 98: 1358[17] Kendall A et al. J. Chem. Phys., 1992, 96: 6796[18] Giovanni C, Paola A, Nicolae P et al. J. Am. Chem. Soc., 2002, 124: 1968[19] Berendsen C, Van D, Van R. Comput. Phys. Commun., 1995, 95: 43[20] Darden T, York D, Pedersen L. J. Chem. Phys., 1993, 98: 10089[21] Berendsen C, Postma M, Van F et al. J. Comput. Phys., 1984, 81: 3684[22] Ankudinov L, Ravel B, Rehr J. Phys. Rev. B, 1998, 58: 7565[23] Rehr J, Ankudinov L. Coord. Chem., 2005, 249: 131[24] Joly Y. Phys. Rev. B, 1996, 53: 13029[25] Paola A, Roscioni M, Chillemi G et al. J. Am. Chem. Soc., 2006, 128: 1853

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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 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): 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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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,

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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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通讯作者: 陈斌, bchen63@163.com

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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

Corresponding author: CHEN Xing,

Corresponding author: WU Zi-Yu,

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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

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