First-principles study of the adsorption/dissociation reactions of water on a Fe- and Co-Al<inf>2</inf>O<inf>4</inf> cluster

The hercynite cycle is one of the most efficient means of generating hydrogen, which is achieved by repetition of a cycle of two steps, oxidation and reduction steps. To investigate the microscopic mechanism of the oxidation processes in the hercynite cycle, we performed first-principles molecular dynamics simulations for the reaction of a Fe2Co(Al2O4)3 cluster with water molecules. In this simulations, the adsorption and dissociation reactions of water molecules are observed on the cluster surface. The active sites of these reactions are investigated.