Understanding the prototype catalyst TiO2 surface with the help of density functional theory calculation

Titanium dioxide (TiO₂) is one of the most technologically promising oxides with a broad range of catalytic and photocatalytic activities. Theoretical modeling, especially density functional theory calculations, has been extensively carried out to understand the geometric structure, electronic structure, reactivity, and reaction mechanisms of TiO₂ systems, as well as to develop new catalysts with improved performances. This review summarizes the recent theoretical progress on the well-defined surfaces of TiO₂ crystalline, and focuses on the structures, adsorptions, and reactions on the surface and at the interface. The theoretical methods and models, surface defects, surface doping, water splitting and H₂ evolution, methanol conversion, CO₂ reduction and CO oxidation, SO_x and NO_x degradation, CH₄ conversion, organic pollutant degradation, CH bond activation and CC bond formation, dye sensitization, as well as the applications of TiO₂ in some other fields, have been discussed in detail.

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