Interaction of model natural organic matter with goethite α-FeO(OH) surfaces

The interaction of methanoic acid, hydroxamic acid and hydroxyethanal with various goethite α-FeO(OH) surfaces has been investigated using atomistic simulation techniques. Goethite is one of the most common forms of iron (hydr)oxide acting as a powerful remover in environmental remediation processes. The work involved studying the adsorption modes and strength of interaction of the major goethite surfaces with three organic molecules. The data described here are ASCII files containing the data for the contour plots of the interfacial energy between the hydroxamic acid molecule and the goethite {001} surface at different heights and rotations. Calculations were carried out using the Minimum Energy Techniques Applied to Dislocation, Interface and Surface Energies (METADISE) code.