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

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