Semiconductors are solid capable of changing their conductivity, passing to an insulator or to a conductor, according to external factors such as temperature. Titanium dioxide, TiO2, is a multifunctional semiconductor, which has been used in several areas, for example: ceramics, cosmetics, and catalysts. One of the important factors to the great diversity of properties and applications of this material is due to the facility in the molding of its structural characteristics and, consequently, electronic, as observed in the vast diversity of published works.Results previously obtained (process number FAPESP 2013/26671-9) showed that was possible the synthesis of TiO2 nanotubes without secondary phases and also showed which surfaces are more stable for TiO2 in the anatase phase. These results generated information that may be very useful for the explanation of phenomena in areas related to the study of catalytic, sensory and luminescent properties.From this study of the surfaces will be carried out calculations of adsorption and water splitting on the most stable surfaces in order to study and create a mechanism to explain the hydrolysis that occurs on the surfaces of this semiconductor.The main objective of this internship abroad in the Theoretical and Computational Chemistry Group of University Jaume I is to learn how to use new computational tools and to be in contact with researchers that have a huge experience in the computational chemistry field in order to generate satisfactory contributions to the process of water splitting that occurs on the surfaces of TiO2 nanotubes. Therefore, will be performed searches of superficial active site in the study of the bulk and in the nanotubes.The theoretical simulations, which will be developed to these materials, involve the creation of optimized models that contain information of experimental samples synthesized in the project cited above. From these optimized models, it can be made detailed studies of the structure and its properties of TiO2.
News published in Agência FAPESP Newsletter about the scholarship: