Material Surfaces and Interfaces: Characterization, Molecular Adsorption and Heterogeneous Catalysis by Computational Simulation

Computational simulation is a powerful multidisciplinary tool applied in chemistry, physics, and engineering. Based on the propagation of chemical knowledge from the field of computational chemistry, this article presents important methods and results for surfaces and interfaces of materials at the level of the Density Functional Theory (DFT) difficult to be obtained experimentally. Some computational results are shown for the characterization of clay surfaces present in oil reservoirs, adsorption processes of asphaltene and carboxylic acid molecules on carbonate surfaces also present in oil reservoirs, charged defects in semiconductor photoanodes, thermodynamic and kinetic analysis of catalytic reactions for the degradation of neurotoxic compounds and conversion of carbon dioxide on oxide surfaces. These results give important insights into the surface processes, with impact on different research areas, shedding light on the understanding of the chemical properties relevant to establishing fundamental interactions for more complex interfaces. Therefore, in addition to the interests of oil and natural gas industries, the possibility of direct application of these technologies in the military area and in the use of renewable energy sources have broad implications.