title: Photo-oxidation of polyhydroxyl molecules on TiO2 surfaces: from hole scavenging to light-induced self-assembly of TiO2-cyclodextrin wires.
abstract: 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.
authors.affiliation: National Renewable Energy Laboratory, Golden Colorado 80401, USA.
authors.forename: Mao-Hua
authors.initials: MH
authors.lastname: Du
authors.forename: Jun
authors.initials: J
authors.lastname: Feng
authors.forename: S B
authors.initials: SB
authors.lastname: Zhang
mesh_terms: D003505:Cyclodextrins / Q000737:chemistry*; D005947:Glucose / Q000737:chemistry*; D008958:Models, Molecular; D053758:Nanoparticles / Q000737:chemistry; D010084:Oxidation-Reduction; D010777:Photochemistry; D012666:Semiconductors; D014025:Titanium / Q000737:chemistry*
chemical_list: D003505:Cyclodextrins; C009495:titanium dioxide; D014025:Titanium; D005947:Glucose