Minerals 2014, 4(2), 208-240; doi:10.3390/min4020208
Article

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

Received: 24 December 2013; in revised form: 25 February 2014 / Accepted: 6 March 2014 / Published: 27 March 2014
(This article belongs to the Special Issue Advances in Low-temperature Computational Mineralogy)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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.
Keywords: arsenic; density functional theory (DFT); kinetics; thermodynamics; adsorption; computational chemistry; planewave DFT; reaction rates; As—Fe bond distances
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MDPI and ACS Style

Watts, H.D.; Tribe, L.; Kubicki, J.D. Arsenic Adsorption onto Minerals: Connecting Experimental Observations with Density Functional Theory Calculations. Minerals 2014, 4, 208-240.

AMA Style

Watts HD, Tribe L, Kubicki JD. Arsenic Adsorption onto Minerals: Connecting Experimental Observations with Density Functional Theory Calculations. Minerals. 2014; 4(2):208-240.

Chicago/Turabian Style

Watts, Heath D.; Tribe, Lorena; Kubicki, James D. 2014. "Arsenic Adsorption onto Minerals: Connecting Experimental Observations with Density Functional Theory Calculations." Minerals 4, no. 2: 208-240.

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