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. https://doi.org/10.17035/d.2016.0010313665

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

DOI URL: http://doi.org/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