Periodic density functional theory calculations of bulk and the (010) surface of goethite |
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| Authors: | James D Kubicki Kristian W Paul Donald L Sparks |
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| Institution: | (1) Dept. of Geosciences and the Earth & Environmental Systems Institute, The Pennsylvania State University, University Park, PA 16802, USA;(2) US Army Research Laboratory, AMSRD-ARL-WM-BD, APG, MD 21005, USA;(3) Department of Plant and Soil Sciences, 152 Townsend Hall, University of Delaware, Newark, DE 19716, USA |
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| Abstract: | 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 density functional theory (DFT) calculations were performed on the mineral goethite and its (010) surface,
using the Vienna Ab Initio Simulation Package (VASP). |
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