Ab initio simulations of water/metal interfaces
New ways of generating clean energy are related to water/metal reactions, via electrochemical and heterogeneous catalysis processes. In this sense, the characterization at the atomic level of these processes is fundamental for the improvement of the current ones and the development of new renewable energy sources. Therefore, it is necessary to understand the dynamics and electronic properties of the water/metal interface, as well as the system responses to external perturbations. In this way, Density Functional Theory (DFT) was used to characterize the interactions of the adsorption processes at the water/palladium interface, in which the effects of dispersion forces were considered by theVDW-BH functional and PBE functional was also used. Geometric, energetic and vibrational properties were analyzed. In possession of these characterizations, it was possible to perform preliminary calculations of the application of an external potential on the system using the formalism of Non-equilibrium Green's Function formalism (NEGF).