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

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...

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Bibliographic Details
Main Authors: Heath D. Watts, Lorena Tribe, James D. Kubicki
Format: Article
Language:English
Published: MDPI AG 2014-03-01
Series:Minerals
Subjects:
arsenic
density functional theory (DFT)
kinetics
thermodynamics
adsorption
computational chemistry
planewave DFT
reaction rates
As—Fe bond distances
Online Access:http://www.mdpi.com/2075-163X/4/2/208

Internet

http://www.mdpi.com/2075-163X/4/2/208

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