Adsorption of As(III) and As(V) compounds on Fe3O4(001) surfaces: A first principle study

被引：17

作者：

Baltazar, Samuel E. ^{[1
,2
]}

Romero, Aldo H. ^{[3
]}

Salgado, Marcelo ^{[1
,2
,4
]}

机构：

[1] Univ Santiago Chile, USACH, Dept Fis, Ave Ecuador 3493, Santiago 9170124, Chile

[2] Univ Santiago Chile, USACH, CEDENNA, Ave Ecuador 3493, Santiago 9170124, Chile

[3] West Virginia Univ, Dept Phys & Astron, Morgantown, WV 26506 USA

[4] Ctr Solar Energy Technol, Fraunhofer Chile Res, Vicuna Mackenna 4860, Santiago 7820436, Chile

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2017年 / 127卷

基金：

美国国家科学基金会;

关键词：

Arsenic; Iron oxides; Adsorption; Density functional theory; ZERO-VALENT IRON; NANOSCALE ZEROVALENT IRON; TOTAL-ENERGY CALCULATIONS; ARSENIC(III); REMOVAL; NANOPARTICLES; GROUNDWATER; STABILITY; ARSENITE; BEHAVIOR;

D O I：

10.1016/j.commatsci.2016.10.029

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The adsorption of arsenic species on magnetite has been studied by first principles calculations. From the considered anionic species, a higher adsorption energy was found for the complexation of Fe3O4(001) with As(III) being 1.3 eV higher than the adsorption energy for As(V). In the case of As(III), a large partial band charge density was found, which was associated to the O-Fe bond formation, while more delocalized electron density was found in the adsorption of As(V) subspecies, with the formation of two Fe-O bonds. A comparison with sorption of neutral arsenic atoms and O-2 molecule was also considered. As (V) is mainly adsorbed on the surface with a double O-Fe bond formation, similar to the case of O-2 in the most stable configuration. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：110 / 120

页数：11

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