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

The dataset contains information on 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.