It is known that TiO2 is a good photocatalysis material, however this surface does not dissociate water unless there are impurities in the system. Presence of OH- ions are crucial for water oxidation reaction. In this work, we are interested in ferroelectric PbTiO3, which has a different structure and has bulk polarization. We perform a study to understand how we can control the dynamics of adsorption and dissociation of water on PbTiO3 thin film surfaces by changing polarity.
The first question that needs to be answered is how many layers of PbTiO3 are needed to have a stable thin film. Once we establish this, we can place water on the thin film and perform ab initio molecular dynamics simulations. We are interested in understanding how changing the direction of polarity of the perovskite and changing the termination layer from TiO2 to PbO, changes the structure and reactivity of water.