Title: Kinetic model of water adsorption, clustering and dissociation on Fe3S4{001}

Citation
Roldan A, de Leeuw NH (2017). Kinetic model of water adsorption, clustering and dissociation on Fe3S4{001}. Cardiff University. http://doi.org/10.17035/d.2016.0010313665


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: 2017
Data format: .txt, .xlsl
Estimated total storage size of dataset: Less than 1 gigabyte
DOI: 10.17035/d.2016.0010313665

Description

We have studied the adsorption of water molecules of up to one monolayer on the Fe3S4{001} surface.

The dataset contains information not already exposed in the main paper which brought us to the paper conclusions, e.g. adsorption geometries (inter- and intra-molecular distances and angles), energies and charge transfers as well as dipole moments upon water adsorption. We have developed also a microkinetic model to explore the molecules arrangement under macroscopic conditions of temperature and concentration. the extensive information obtained as output is also included in this dataset.

Research results based upon these data are published at http:/doi.org/10.1039/c6cp07371a


Keywords

Iron sulfide, Solid-water interface, Surface science

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Last updated on 2019-05-07 at 13:35