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

被引：48

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

页码：595 / 604

页数：10

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