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

Dyfyniad
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


Hawliau Mynediad: Gall data fod ar gael yn rhad ac am ddim yn amodol ar briodoli
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Crewyr y Set Ddata o Brifysgol Caerdydd

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2016
Fformat y data: .txt
Meddalwedd ofynnol: Any text editor
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
DOI: 10.17035/d.2016.0008219810

Disgrifiad

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


Allweddeiriau

Adsorption, Atomistic simulations, Iron oxides, Surface science

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2019-05-07 am 13:43