Photo-oxidation of polyhydroxyl molecules on TiO2 surfaces: from hole scavenging to light-induced self-assembly of TiO2-cyclodextrin wires.

First-principles calculations are carried out to study photo-oxidation of glucose, as a prototype of polyhydroxyl carbohydrates and alcohols, on TiO2 surfaces. We reveal the microscopic mechanisms for the separation and transfer of photogenerated electrons and holes at the TiO2-molecule interface as detailed from hole trapping, deprotonation, to the formation of an electron-hole recombination center. These revealed mechanisms further lead to the understanding of the light-induced self-assembly mechanism for TiO2-cyclodextrin nanowires.