First-principle theoretical and topological characterization of catalytic systems. Anatase surface, doping, metal clusters, and ligands

Theoretically propose, evaluate, and characterize efficient catalyst systems (Gold, Gold-Palladium, Gold-Platinum, and TiO2, Au-TiO2 clusters) for adsorbates involved in the oxidation of CO employing current developing theories which include first principles and QTAIM approaches.