Teitl: 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

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

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2018
Fformat y data: 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

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2018-18-10 am 13:40