Structure and spectroscopic study of aqueous Fe(III)-As(V) complexes using UV-Vis, XAS and DFT-TDDFT

被引：50
作者：
Chai, Liyuan [1 ,2 ]
Yang, Jinqin [1 ]
Zhang, Ning [3 ]
Wu, Pin-Jiun [4 ]
Li, Qingzhu [1 ,2 ]
Wang, Qingwei [1 ,2 ]
Liu, Hui [1 ,2 ]
Yi, Haibo [5 ]
机构：
[1] Cent South Univ, Sch Met & Environm, Changsha 410083, Hunan, Peoples R China
[2] Chinese Natl Engn Res Ctr Control & Treatment Hea, Changsha 410083, Hunan, Peoples R China
[3] Cent South Univ Forestry & Technol, Coll Sci, Changsha 410004, Hunan, Peoples R China
[4] Natl Synchrotron Radiat Res Ctr, Ind Applicat Grp, Hsinchu 30076, Taiwan
[5] Hunan Univ, Coll Chem & Chem Engn, State Key Lab Chemo Biosensing & Chemometr, Changsha 410082, Hunan, Peoples R China
来源：
CHEMOSPHERE | 2017年 / 182卷
基金：
中国国家自然科学基金;
关键词：
Fe(III)-As(V) complexes; UV-Vis spectra; XAS; DFT-TDDFT; DENSITY-FUNCTIONAL THEORY; FERRIC ARSENATE; CRYSTALLINE SCORODITE; ORGANIC-MATTER; LICL SOLUTIONS; PRE-EDGE; K-EDGE; IRON; EXAFS; STABILITY;
D O I：
10.1016/j.chemosphere.2017.05.018
中图分类号：
X [环境科学、安全科学];
学科分类号：
08 ; 0830 ;
摘要：
Aqueous complexes between ferric (Fe(III)) and arsenate (As(V)) are indispensable for understanding the mobility of arsenic (As) in Fe(III)-As(V)-rich systems. In this study, aqueous Fe(III)-As(V) complexes, FeH2AsO42+ and FeHAsO4+, were postulated based on the qualitative analysis of UV-Vis spectra in both Fe(III)-As(V)-HClO4 and Fe(III)-As(V)-H2SO4 systems. Subsequently, monodentate structures were evidenced by Fe K-edge EXAFS and modeled as [FeH2AsO4(H2O)(5)](2+) and [FeHAsO4(H2O)(5)](+) by DFT. The feature band at similar to 280 nm was verified as electron excitation chiefly from Fe-As-bridged O atoms to d-orbital of Fe in [FeH2AsO4(H2O)(5)](2+) and [FeHAsO4(H2O)(5)](+). The structural and spectral information of Fe(III)-As(V) complexes will enable future speciation analysis in Fe(III)-As(V)-rich system. (C) 2017 Published by Elsevier Ltd.
引用
收藏
页码：595 / 604
页数：10
相关论文
共 88 条
[1]   Toward reliable density functional methods without adjustable parameters: The PBE0 model [J].
Adamo, C ;
Barone, V .
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (13) :6158-6170
[2]  
[Anonymous], CZECH REPUBLIC AM MI
[3]  
[Anonymous], XRAY ABSORPTION PRIN
[4]  
[Anonymous], 15 INT C PROP WAT ST
[5]  
[Anonymous], P EXTR PROC DIV C TM
[6]  
[Anonymous], PLOS ONE
[7]  
[Anonymous], PRINCIPAL COMPONENT
[8]  
[Anonymous], PRECIPITATION ARSENI
[9]  
[Anonymous], 1992, THERMODYNAMICS GEOCH
[10]  
[Anonymous], EGU GENERAL ASSEM
123456789