Arsenic adsorption onto minerals: Connecting experimental observations with density functional theory calculations

Heath D. Watts; Lorena Tribe; James D. Kubicki

doi:10.3390/min4020208

Arsenic adsorption onto minerals: Connecting experimental observations with density functional theory calculations

Heath D. Watts, Lorena Tribe, James D. Kubicki

Division of Science (Berks)

Research output: Contribution to journal › Article › peer-review

52 Scopus citations

Abstract

A review of the literature about calculating the adsorption properties of arsenic onto mineral models using density functional theory (DFT) is presented. Furthermore, this work presents DFT results that show the effect of model charge, hydration, oxidation state, and DFT method on the structures and adsorption energies for As^III and As^V onto Fe³⁺-(oxyhydr)oxide cluster models. Calculated interatomic distances from periodic planewave and cluster-model DFT are compared with experimental data for As_III and As_V adsorbed to Fe³⁺-(oxyhydr)oxide models. In addition, reaction rates for the adsorption of As^V on α-FeOOH (goethite) (010) and Fe³⁺ (oxyhydr)oxide cluster models were calculated using planewave and cluster-model DFT methods.

Original language	English (US)
Pages (from-to)	208-240
Number of pages	33
Journal	Minerals
Volume	4
Issue number	2
DOIs	https://doi.org/10.3390/min4020208
State	Published - Mar 27 2014

All Science Journal Classification (ASJC) codes

Geotechnical Engineering and Engineering Geology
Geology

Access to Document

10.3390/min4020208

Cite this

@article{f7fcd726467b461e8e22b12e70fb57ec,

title = "Arsenic adsorption onto minerals: Connecting experimental observations with density functional theory calculations",

abstract = "A review of the literature about calculating the adsorption properties of arsenic onto mineral models using density functional theory (DFT) is presented. Furthermore, this work presents DFT results that show the effect of model charge, hydration, oxidation state, and DFT method on the structures and adsorption energies for AsIII and AsV onto Fe3+-(oxyhydr)oxide cluster models. Calculated interatomic distances from periodic planewave and cluster-model DFT are compared with experimental data for AsIII and AsV adsorbed to Fe3+-(oxyhydr)oxide models. In addition, reaction rates for the adsorption of AsV on α-FeOOH (goethite) (010) and Fe3+ (oxyhydr)oxide cluster models were calculated using planewave and cluster-model DFT methods.",

author = "Watts, {Heath D.} and Lorena Tribe and Kubicki, {James D.}",

note = "Publisher Copyright: {\textcopyright} 2014 by the authors; licensee MDPI, Basel, Switzerland.",

year = "2014",

month = mar,

day = "27",

doi = "10.3390/min4020208",

language = "English (US)",

volume = "4",

pages = "208--240",

journal = "Minerals",

issn = "2075-163X",

publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",

number = "2",

}

TY - JOUR

T1 - Arsenic adsorption onto minerals

T2 - Connecting experimental observations with density functional theory calculations

AU - Watts, Heath D.

AU - Tribe, Lorena

AU - Kubicki, James D.

PY - 2014/3/27

Y1 - 2014/3/27

N2 - A review of the literature about calculating the adsorption properties of arsenic onto mineral models using density functional theory (DFT) is presented. Furthermore, this work presents DFT results that show the effect of model charge, hydration, oxidation state, and DFT method on the structures and adsorption energies for AsIII and AsV onto Fe3+-(oxyhydr)oxide cluster models. Calculated interatomic distances from periodic planewave and cluster-model DFT are compared with experimental data for AsIII and AsV adsorbed to Fe3+-(oxyhydr)oxide models. In addition, reaction rates for the adsorption of AsV on α-FeOOH (goethite) (010) and Fe3+ (oxyhydr)oxide cluster models were calculated using planewave and cluster-model DFT methods.

AB - A review of the literature about calculating the adsorption properties of arsenic onto mineral models using density functional theory (DFT) is presented. Furthermore, this work presents DFT results that show the effect of model charge, hydration, oxidation state, and DFT method on the structures and adsorption energies for AsIII and AsV onto Fe3+-(oxyhydr)oxide cluster models. Calculated interatomic distances from periodic planewave and cluster-model DFT are compared with experimental data for AsIII and AsV adsorbed to Fe3+-(oxyhydr)oxide models. In addition, reaction rates for the adsorption of AsV on α-FeOOH (goethite) (010) and Fe3+ (oxyhydr)oxide cluster models were calculated using planewave and cluster-model DFT methods.

UR - http://www.scopus.com/inward/record.url?scp=84905378116&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84905378116&partnerID=8YFLogxK

U2 - 10.3390/min4020208

DO - 10.3390/min4020208

M3 - Article

AN - SCOPUS:84905378116

SN - 2075-163X

VL - 4

SP - 208

EP - 240

JO - Minerals

JF - Minerals

IS - 2

ER -

Arsenic adsorption onto minerals: Connecting experimental observations with density functional theory calculations

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this