Theoretical investigation on hydrogen production using metal-oxide catalysts: TiO2 and CeO2
- Heterogeneous reactions catalyzed by metal oxides represent a crucial type of reaction in chemical industry, e.g. the production of hydrogen. With the rapid increase of demand in hydrogen production, less expensive and more efficient methods of hydrogen production are needed. Many new or improved metal oxides have been developed by a wide variety of experimental and theoretical investigations with the motivation of searching for catalysts with higher activity. TiO2- or CeO2-based catalysts have attracted extensive attention due to their excellent redox ability, low cost, and the high structural stability in aqueous environments. Particularly, foreign elements (e.g. Fe and Ni) have been extensively used to modify TiO2 and CeO2 host matrix to improve their catalytic activity. However, numerous observations indicate that the role of foreign elements in both oxides is complex due to the presence of native oxygen vacancy defects. In this thesis, detailed atomistic investigations on Fe-doped TiO2 rutile phase and Ni-decorated CeO2 (100) surface through density functional theory (DFT) calculations are reported.
