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Density functional theory (DFT) calculations were performed on a model of a ferrihydrite nanoparticle interacting with chromate ($$ {\text{CrO}}_{4}^{2 - } $$ CrO42- ) in water. Two configurations each of monodentate and bidentate adsorbed chromate as well as an outer-sphere and a dissolved bichromate ($$ {\text{HCrO}}_{4}^{ - } $$ HCrO4- ) were simulated. In addition to the 3-D periodic planewave...
Background Goethite is a common and reactive mineral in the environment. The transport of contaminants and anaerobic respiration of microbes are significantly affected by adsorption and reduction reactions involving goethite. An understanding of the mineral-water interface of goethite is critical for determining the molecular-scale mechanisms of adsorption and reduction reactions. In this study, periodic...
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