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

Minerals

James D. Kubicki¹  Heath D. Watts¹  Lorena Tribe² 

[1] Department of Geosciences, The Pennsylvania State University, University Park, PA 16802, USA;Division of Science, The Pennsylvania State University, Berks, Reading, PA 19610, USA;

关键词: arsenic;    density functional theory (DFT);    kinetics;    thermodynamics;    adsorption;    computational chemistry;    planewave DFT;    reaction rates;    As—Fe bond distances;   

DOI  :  10.3390/min4020208

来源: DOAJ

【 摘 要 】

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 ontoFe3+-(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.

【 授权许可】

Unknown