Activation of CO$_{2}$ on transition metal surfaces and oxide supported metal thin films

Using first principles simulations based on Density Functional Theory, we have investigated the adsorption and activation properties of CO$_{2}$ on a variety of transition metal surfaces and oxide supported metal thin films. We intend to focus on the chemical conversion of CO$_{2}$ through heterogeneous catalysis using surfaces and interfaces where there is nanoscale control over charge density at the reactive sites. The activation of CO$_{2}$ on clean metal surfaces is possible at very high temperatures and the situations changes drastically when reaction happens on oxide supported metal thin film. The chemical reactivity of the molecule on the surface depends on the charge rearrangement at the metal-alkaline earth oxide interface. We want to understand the possible catalytic systems and characterize the relevant geometrical and electronic parameters related to the reaction mechanisms, rates and yield.