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

Santos Carballal D, Du Z, King HE, et al. (2016). Interaction of model natural organic matter with goethite α-FeO(OH) surfaces. Cardiff University. http://doi.org/10.17035/d.2016.0008219810

Access Rights: Data can be made freely available subject to attribution

Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Cardiff University Dataset Creators

Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2016

Data format: .txt

Software Required: Any text editor

Estimated total storage size of dataset: Less than 100 megabytes

DOI : 10.17035/d.2016.0008219810

DOI URL: http://doi.org/10.17035/d.2016.0008219810


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.

Research results based upon these data are published at http://doi.org/10.1039/c6ra12377e


Adsorption, Atomistic simulations, Iron oxides, Surface science

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Last updated on 2019-05-07 at 13:43