DFT study of binding and electron transfer from colorless aromatic pollutants to a TiO₂ nanocluster: Application to photocatalytic degradation under visible light irradiation

• Corneliu I. Oprea,
• Petre Panait and
• Mihai A. Gîrţu

Beilstein J. Nanotechnol. 2014, 5, 1016–1030, doi:10.3762/bjnano.5.115

• levels with the oxide catalyst and the likelihood of the charge-transfer to the substrate. The comparison between several colorless aniline and phenolic systems allows a correlation between the chemical structure and the degradation rate of these pollutants. Keywords: colorless aromatic pollutants

• ][10]. The assumption of a surface CTC in the visible light catalysis was supported by subsequent work on various other types of systems, such as phenolic compounds [11][12], fluoroquinolone antibacterial agents [13], and various colorless aromatic pollutants [14]. Despite the extensive experimental

• ]. Building upon the experience gained while modeling materials for photoelectrochemical cells, we report here results of DFT and time dependent DFT (TD-DFT) calculations performed on several colorless aromatic pollutants, as well as complex systems consisting of benzene derivatives adsorbed on a TiO2