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  

作　　者：叶青 陈兴 周靖 赵海峰 储旺盛 郑旭升 Augusto.Marcelli 吴自玉 

机构地区：[1]Beijing Synchrotron Radiation Facility,Institute of High Energy Physics,Chinese Academy of Sciences [2]National Synchrotron Radiation Laboratory,University of Science and Technology of China [3]Istituto Nazionale di Fisica Nucleare,Laboratori Nazionali di Frascati

出　　处：《Chinese Physics C》2013年第3期118-123,共6页中国物理C（英文版）

基　　金：Supported by Knowledge Innovation Program of the Chinese Academy of Sciences (KJCX2-YW-N42);Key Important Project of National Natural Science Foundation of China (10734070);National Natural Science Foundation of China (NSFC 11079031, 10805055,10905067);National Basic Research Program of China (2009CB930804)

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 for Fe2＋ and 1.96 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.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 for Fe2＋ and 1.96 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.

关 键 词：Fe2＋ and Fe3＋ aqueous solution XAS molecular dynamics 

分 类 号：O561[理学—原子与分子物理]