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.
Du
Mao-Hua
MH
National Renewable Energy Laboratory, Golden Colorado 80401, USA.
Feng
Jun
J
Zhang
S B
SB
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*
D003505:Cyclodextrins; C009495:titanium dioxide; D014025:Titanium; D005947:Glucose