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

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

Research output: Contribution to journalArticle

29 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 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.

Original languageEnglish (US)
Pages (from-to)208-240
Number of pages33
JournalMinerals
Volume4
Issue number2
DOIs
StatePublished - Mar 27 2014

All Science Journal Classification (ASJC) codes

  • Geotechnical Engineering and Engineering Geology
  • Geology

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