Title: Interaction of model natural organic matter with goethite α-FeO(OH) surfaces
Citation
Santos Carballal D, Du Z, King HE, et al. (2016). Interaction of model natural organic matter with goethite α-FeO(OH) surfaces. Cardiff University. https://doi.org/10.17035/d.2016.0008219810
Access Rights: Creative Commons Attribution 4.0 International
Access Method: https://doi.org/10.17035/d.2016.0008219810 will take you to the repository page for this dataset, where you will be able to download the data or find further access information, as appropriate.
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
Description
Keywords
Adsorption, Atomistic simulations, Iron oxides, Surface science
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