Water dissociation on TiO$_{2}$(110): application of the reactivity mapping method

We have recently developed a method to calculate the chemical reactivity of a surface with respect to water dissociation. The method is based on one calculation of the electronic states and provides a map of the activity of different sites at the surface. We present an application to the water physisorption and chemisorption process on the (110) surface of TiO$_{2}$ in the rutile structure. The predictions of this chemical reactivity mapping method are in excellent agreement with more conventional method of calculation chemical reactivity, including ab-initio molecular dynamics. As a result of its simplicity it is possible to study larger surface areas including the effect of correlations and catalytic effects.