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

被引：56
|
作者：
Watts, Heath D. [1 ]
Tribe, Lorena [2 ]
Kubicki, James D. [1 ,3 ]
机构：
[1] Penn State Univ, Dept Geosci, University Pk, PA 16802 USA
[2] Penn State Univ, Div Sci, Reading, PA 19610 USA
[3] Penn State Univ, Earth & Environm Syst Inst, University Pk, PA 16802 USA
来源：
MINERALS | 2014年 / 4卷 / 02期
基金：
美国国家科学基金会;
关键词：
arsenic; density functional theory (DFT); kinetics; thermodynamics; adsorption; computational chemistry; planewave DFT; reaction rates; As-Fe bond distances; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; IRON-OXIDE MINERALS; SURFACE COMPLEXATION; DRINKING-WATER; ATR-FTIR; DIMETHYLARSINIC ACID; THERMOCHEMICAL KINETICS; COMPETITIVE ADSORPTION; PHOSPHATE ADSORPTION;
D O I：
10.3390/min4020208
中图分类号：
P3 [地球物理学]; P59 [地球化学];
学科分类号：
0708 ; 070902 ;
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 As-III and As-V onto Fe3+-(oxyhydr) oxide cluster models. Calculated interatomic distances from periodic planewave and cluster-model DFT are compared with experimental data for As-III and As-V adsorbed to Fe3+-(oxyhydr) oxide models. In addition, reaction rates for the adsorption of As-V on alpha-FeOOH (goethite) (010) and Fe3+ (oxyhydr) oxide cluster models were calculated using planewave and cluster-model DFT methods.
引用
收藏
页码：208 / 240
页数：33
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