Density functional theory modeling of chromate adsorption onto ferrihydrite nanoparticles

Geochemical Transactions
J D KubickiNefeli Bompoti

Abstract

Density functional theory (DFT) calculations were performed on a model of a ferrihydrite nanoparticle interacting with chromate ([Formula: see text]) in water. Two configurations each of monodentate and bidentate adsorbed chromate as well as an outer-sphere and a dissolved bichromate ([Formula: see text]) were simulated. In addition to the 3-D periodic planewave DFT models, molecular clusters were extracted from the energy-minimized structures. Calculated interatomic distances from the periodic and cluster models compare favorably with Extended X-ray Absorption Fine Structure spectroscopy values, with larger discrepancies seen for the clusters due to over-relaxation of the model substrate. Relative potential energies were derived from the periodic models and Gibbs free energies from the cluster models. A key result is that the bidentate binuclear configuration is the lowest in potential energy in the periodic models followed by the outer-sphere complex. This result is consistent with observations of the predominance of bidentate chromate adsorption on ferrihydrite under conditions of high surface coverage (Johnston Environ Sci Technol 46:5851-5858, 2012). Cluster models were also used to perform frequency analyses for compariso...Continue Reading

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Citations

Jun 21, 2018·Environmental Science. Processes & Impacts·Andrew H WhitakerOwen W Duckworth
Jan 4, 2020·Environmental Science. Processes & Impacts·Zhenqing ShiHerbert E Allen
Jan 10, 2019·Journal of Colloid and Interface Science·Alireza Namayandeh, Nadine Kabengi
Apr 10, 2020·The Science of the Total Environment·Qiantao ShiXiaoguang Meng
Apr 8, 2021·Environmental Science & Technology·Xiaoming WangMengqiang Zhu
Nov 18, 2018·Environmental Science & Technology·Hongru FengJianjie Fu
May 8, 2019·Environmental Science & Technology·Nefeli Maria BompotiMichael L Machesky

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Methods Mentioned

BETA
X-ray
flow adsorption calorimetry
adsorption calorimetry

Software Mentioned

LoneStar
Artemis
Linux
Vienna Ab - initio Simulation Package
Gaussian
OPUS
CVFF
VASP
Maestro
IFEFFIT

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