Modeling and Simulation of Photocatalytic Reactions at TiO2 Surfaces

Abstract

Since the discovery of the Fujishima-Honda effect [1], the surface chemistry of TiO 2 has been expected to play a central role in solar hydrogen generation processes. In addition, strong photocatalytic activity [2] and photoinduced hydrophilic conversion phenomena [3] have been observed on TiO 2 surfaces. A dye-sensitized TiO 2 surface can be used as a building block for solar-cell devices [4]. Introduction of some impurities in TiO 2 thin films induces significant changes in their magnetic [5] and conducting properties [6]. All these characteristic features show the large number of possible industrial applications that are yet to materialize; for example, the fabrication of new catalysis and optoelectronic devices and solar cells. Some of these features have already been utilized in industrial applications [7]. Because TiO 2 is nontoxic and has a low cost, it will improve such processes. Most of the applications of TiO 2 are related to clean chemical processes and reusable-energy resources. From these favorable features, the importance of TiO 2 in the next-generation chemical industry cannot be overemphasized.However, despite intensive research into TiO 2 , from both experimental and theoretical aspects, the understanding of the fundamentals of TiO 2 chemistry is still limited. Most of the microscopic mechanisms of the properties mentioned above have not been clarified. Even some basic quantities, such as the effective mass of the electrons and the stoichiometry of bulk TiO 2 ,

Theoretical Study of the Interstitial Oxygen Atom in Anatase and Rutile TiO2: Electron Trapping and Elongation of the r(O−O) Bond

“…TiO 2 is one of the most representative photocatalytic materials. Since the discovery of the Fujishima−Honda effect, enormous research effort has been directed toward TiO 2 not only from a fundamental scientific viewpoint but also from an engineering perspective. − The strong photocatalytic activity and photoinduced hydrophilicity of TiO 2 are already utilized in several commercial products, such as dye-sensitized solar cells, self-cleaning paints, and antibacterial surfaces. TiO 2 is a typical transition metal oxide.…”

DFT-Based Theoretical Calculations of Nb- and W-Doped Anatase TiO2: Complex Formation between W Dopants and Oxygen Vacancies

“…Recently, we have published a density functional theory (DFT)-based study on TNO and pointed out the importance of nonstoichiometry in the system. , In the present work, we report on our recent progress in a theoretical survey of TNO. The sampling scheme for the structures with Nb Ti and V O has been extended, and three-body complexes consisting of these impurities have been analyzed.…”