Structural characteristics, vacancy arrangements, and copper clustering on the TiO2(110) surface: a first-principles theoretical study

TiO2 has a wide variety of industrial applications and has received significant attention from the experimental and theoretical communities. Using ab-initio Density Functional Theory calculations to study the (110) surface of TiO2, my research has resulted in a substantial increase in knowledge for this important material. Specifically, investigations were conducted on (1) the structural properties of the (110) surface, (2) interactions between bridging O vacancies, and (3) the adsorption of Cu atoms and nanoclusters. In this work, a compelling case is presented to describe the structure of TiO2 and similar systems in terms of bond lengths and angles. Additionally, the wide variety of experimentally observed bridging O vacancy arrangements are explained using a vacancy interaction model. Furthermore, Monte Carlo simulations of this model lead to first ever predictions of specific ordered vacancy phases for this system. Finally, studies involving Cu adsorption on the stoichiometric and reduced TiO2 surfaces provide insight into the diffusion of Cu atoms and their growth into nanoclusters and islands.