Title: Surface Oxidation of Troilite FeS

Terranova U, Mitchell C, Meenakshisundaram S, et al. (2018). Surface Oxidation of Troilite FeS. Cardiff University. http://doi.org/10.17035/d.2018.0049771917

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

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2018
Data format: 1) CONTCAR 2) .dat
DOI: 10.17035/d.2018.0049771917


The dataset was generated during density functional theory and X-ray photoelectron spectroscopy studies of the prismatic surfaces of the troilite FeS catalyst in an oxidising environment. Iron sulfides are very reactive towards molecular oxygen, which is easily incorporated into their surfaces. In order for the catalytic mechanisms to be understood, it is crucial to achieve a detailed knowledge of the oxidised substrate available to the reactants. Data consist of 1) VASP CONTCAR files with the optimised coordinates of the clean (01-10) surface of troilite and incorporating one, two and three oxygen atoms; 2) Plain text files containing the Fe2p and S2p XPS spectra of Fe(1-x)S nanoparticles.

Research results based upon these data are published at https://pubs.acs.org/doi/10.1021/acs.jpcc.8b02774

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Last updated on 2018-18-10 at 13:40