Prediction of the Main Route in the TiO<sub>2</sub>‐Photocatalyzed Degradation of Organic Compounds in Water by Density Functional Calculations

Tada, Hiroaki; Jin, Qiliang; Kobayashi, Hisayoshi

doi:10.1002/cphc.201200382

Cited by 22 publications

(23 citation statements)

References 56 publications

(8 reference statements)

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“…During continuous irradiation process, a photon is absorbed by the Ag nanoparticles, and an electron separated from an absorbed photon remains in the nanoparticles rather than being transferred to Ag + ions of the AgBr lattice, resulting in Ag will not produce continuously [17]. In order to identify the major active species in the degradation process, radical-trapping experiments were conducted using benzoquinone as a superoxide anion radical scavenger, disodium ethylenediaminetetraacetate (Na 2 -EDTA) as a hole scavenger and tert-butanol as a hydroxyl radical ( OH) scavenger, respectively [60,61]. shows that the photodegradation of MO is slightly inhibited by the addition of tert-butanolunder under visible-light irradiation, indicating that the OH radicals are the minor active oxidizing species in the photoreaction process.…”

Section: Resultsmentioning

confidence: 99%

Facile formation of Ag2WO4/AgX (X=Cl, Br, I) hybrid nanorods with enhanced visible-light-driven photoelectrochemical properties

Zheng

et al. 2015

Materials Research Bulletin

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Section: Resultsmentioning

confidence: 99%

Facile formation of Ag2WO4/AgX (X=Cl, Br, I) hybrid nanorods with enhanced visible-light-driven photoelectrochemical properties

Zheng

et al. 2015

Materials Research Bulletin

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“…Recently, we have shown that the TiO 2 -photocatalyzed degradations of 2-naphthol and p-cresol proceed via the direct hole oxidation. 51 In the anodic process, the holes in the VB of isolated CuO cluster-surface modified TiO 2 possess strong oxidation ability to decompose organic compounds including 2-naphthol and pcresol. As the Γ increases, the visible-light absorption intensifies, whereas the rise in the VB maximum weakens the oxidation ability of the holes or the surface non-radiative recombination of the charge carriers may be enhanced.…”

Section: Resultsmentioning

confidence: 99%

Loading Effect in Copper(II) Oxide Cluster-Surface-Modified Titanium(IV) Oxide on Visible- and UV-Light Activities

et al. 2013

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Cu(acac) 2 is chemisorbed on TiO 2 particles [P-25 (anatase/rutile = 4/1 w/w), Degussa] via coordination by surface Ti−OH groups without elimination of the acac ligand. Post-heating of the Cu(acac) 2 -adsorbed TiO 2 at 773 K yields molecular scale copper(II) oxide clusters on the surface (CuO/TiO 2 ). The copper loading amount (Γ/ Cu ions nm −2 ) is controlled in a wide range by the Cu(acac) 2 concentration and the chemisorption−calcination cycle number. Valence band (VB) X-ray photoelectron and photoluminescence spectroscopy indicated that the VB maximum of TiO 2 rises up with increasing Γ, while vacant midgap levels are generated. The surface modification gives rise to visible-light activity and concomitant significant increase in UV-light activity for the degradation of 2-naphthol and p-cresol. Prolonging irradiation time leads to the decomposition to CO 2 , which increases in proportion to irradiation time. The photocatalytic activity strongly depends on the loading, Γ, with an optimum value of Γ for the photocatalytic activity. Electrochemical measurements suggest that the surface CuO clusters promote the reduction of adsorbed O 2 . First principles density functional theory simulations clearly show that, at Γ < 1, unoccupied Cu 3d levels are generated in the midgap region, and at Γ > 1, the VB maximum rises and the unoccupied Cu 3d levels move to the conduction band minimum of TiO 2 . These results suggest that visible-light excitation of CuO/TiO 2 causes the bulk-to-surface interfacial electron transfer at low coverage and the surface-to-bulk interfacial electron transfer at high coverage. We conclude that the surface CuO clusters enhance the separation of photogenerated charge carriers by the interfacial electron transfer and the subsequent reduction of adsorbed O 2 to achieve the compatibility of high levels of visible and UV-light activities.

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“…Recently, we have clarified that the TiO 2 -photocatalyzed degradation of 2-naphthol proceeds via the direct hole oxidation by density functional theory calculations [21]. Also in this system, 2-naphthol can be oxidized by the holes generated in the surface d-band, while the electrons in the CB(TiO 2 ) reduce O 2 .…”

Section: Photocataltyic Activitymentioning

confidence: 98%

Manganese Oxide-Surface Modified Titanium (IV) Dioxide as Environmental Catalyst

et al. 2013

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The purpose of this study is to present an "environmental catalyst" possessing both thermocatalytic activity and visible-light activity for the decomposition of organic pollutants. Molecule-sized MnO x clusters are highly dispersed on the surface of TiO 2 (anatase/rutile = 4/1 w/w, P-25, Degussa) by the chemisorption-calcination cycle technique using Mn(acac) 3 complex as a precursor (MnO x /TiO 2 ). The thermo-and photo-catalytic activities of MnO x /TiO 2 were studied for the degradation of 2-naphthol used as a model water pollutant. In contrast to the FeO x /TiO 2 system, MnO x /TiO 2 exhibits high thermocatalytic activity exceeding those of bulk β- β-MnO 2 and Mn 2 O 3 . Also, visible-light activity is induced by the surface modification of TiO 2 with MnO x clusters, whereas its UV-light activity decreases.

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Prediction of the Main Route in the TiO₂‐Photocatalyzed Degradation of Organic Compounds in Water by Density Functional Calculations

Abstract: TiO(2) photocatalysis: It is shown theoretically that during photocatalysis by TiO(2) most organic molecules can be directly oxidized by trapped holes, while the oxidation of some organic molecules with low HOMO energies progresses mainly through indirect oxidation by ·OH radicals.

Cited by 22 publications

References 56 publications

Facile formation of Ag2WO4/AgX (X=Cl, Br, I) hybrid nanorods with enhanced visible-light-driven photoelectrochemical properties

Facile formation of Ag2WO4/AgX (X=Cl, Br, I) hybrid nanorods with enhanced visible-light-driven photoelectrochemical properties

Loading Effect in Copper(II) Oxide Cluster-Surface-Modified Titanium(IV) Oxide on Visible- and UV-Light Activities

Manganese Oxide-Surface Modified Titanium (IV) Dioxide as Environmental Catalyst

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Prediction of the Main Route in the TiO2‐Photocatalyzed Degradation of Organic Compounds in Water by Density Functional Calculations

Abstract: TiO(2) photocatalysis: It is shown theoretically that during photocatalysis by TiO(2) most organic molecules can be directly oxidized by trapped holes, while the oxidation of some organic molecules with low HOMO energies progresses mainly through indirect oxidation by ·OH radicals.

Cited by 22 publications

References 56 publications

Facile formation of Ag2WO4/AgX (X=Cl, Br, I) hybrid nanorods with enhanced visible-light-driven photoelectrochemical properties

Facile formation of Ag2WO4/AgX (X=Cl, Br, I) hybrid nanorods with enhanced visible-light-driven photoelectrochemical properties

Loading Effect in Copper(II) Oxide Cluster-Surface-Modified Titanium(IV) Oxide on Visible- and UV-Light Activities

Manganese Oxide-Surface Modified Titanium (IV) Dioxide as Environmental Catalyst

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Prediction of the Main Route in the TiO₂‐Photocatalyzed Degradation of Organic Compounds in Water by Density Functional Calculations