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

<p>We have studied the adsorption of water molecules of up to one monolayer on the Fe3S4{001} surface.</p><p>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.</p><p>Research results based upon these data are published at http:/doi.org/10.1039/c6cp07371a<br></p>