Arsenic Adsorption onto Minerals: Connecting Experimental Observations with Density Functional Theory Calculations

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...

Full description

Saved in:
Bibliographic Details
Published in:Minerals (Basel) 2014-06, Vol.4 (2), p.208-240
Main Authors: Watts, Heath D, Tribe, Lorena, Kubicki, James D
Format: Article
Language:English
Subjects:
Acids
Adsorption
Analysis
Arsenic
As—Fe bond distances
Bioavailability
Biogeochemistry
Chemistry
Clusters
computational chemistry
Contamination
Density functional theory
density functional theory (DFT)
Drinking water
Experiments
Geochemistry
Groundwater
Hydration
kinetics
Ligands
Literature reviews
Mathematical models
Microorganisms
Minerals
Oxidation
planewave DFT
reaction rates
Studies
thermodynamics
Toxicity
Tuberculosis
Zeolites
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:2075-163X
2075-163X
DOI:10.3390/min4020208