Theoretical Approach to Investigate Photocatalytic Acitivity of TiO₂ Nanoparticles = Theoretical Approach to Investigate Photocatalytic Acitivity of TiO₂ Nanoparticles

다국어 초록 (Multilingual Abstract)

TiO₂ has been highlighted as eco-friendly energy source due to its photocatalytic activity. However wide band gap of TiO₂ lower photocatalytic performance. There have been a lot of efforts to enhance the activity by modifications such as nanostructuring, oxygen defects, chemical doping. Investigating effects of these modifications on light absorption and charge recombination by experimental method is limited due to inevitable presence of defect and ununiformed particles. In order to overcome this limit, theoretical approaches are needed. The density functional theory (DFT) methods and modeling for analyzing TiO₂ nanoparticles are discussed. Furthermore, chemical modification strategies such as band engineering by controlling structure of TiO₂ nanoparticles and introducing oxygen defects or chemical doping are also discussed. Finally, theoretical studies on excited state dynamics involving charge carrier separation, diffusion, and recombination are discussed.