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1 article(s) from Oprea, Corneliu I

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

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Figure 1: Optimized structure of pollutants in neutral and deprotonated forms calculated at DFT/B3LYP/DZVP le...

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Figure 2: Diagram of energy with respect to vacuum as well as potential versus the normal hydrogen electrode ...

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Figure 3: Simulated UV–vis absorption spectra of the first 10 transitions for neutral pollutants in water, ca...

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Figure 4: Isodensity surfaces (0.03 e/bohr³) of the key molecular orbitals of the deprotonated pollutants, ca...

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Figure 5: Optimized geometry of the pollutant-catalyst systems calculated at DFT/B3LYP/3-21G* level; pHBA is ...

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Figure 6: Optimized geometry of SA adsorbed on titania, calculated at DFT/B3LYP/3-21G* level.

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Figure 7: Simulated UV–vis absorption spectra of the pollutants bound to the TiO₂ cluster, calculated by TD-D...

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Figure 8: Isodensity surfaces (0.03 e/bohr³) of the key molecular orbitals of the deprotonated and adsorbed f...

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Figure 9: Density of states of the pollutant–catalyst complex systems, calculated at the DFT/B3LYP/DZVP level...

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Figure 10: Schematic illustration of electro-optical processes that initiate the photocatalytic degradation of...

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Full Research Paper

Published 11 Jul 2014

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

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