Prediction of the Main Route in the TiO 2 ‐Photocatalyzed Degradation of Organic Compounds in Water by Density Functional Calculations | Zendy

Tada Hiroaki | Zendy; Jin Qiliang | Zendy; Kobayashi Hisayoshi | Zendy

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

Author(s) -

Tada Hiroaki,

Jin Qiliang,

Kobayashi Hisayoshi

Publication year - 2012

Publication title -

chemphyschem

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.016

H-Index - 140

eISSN - 1439-7641

pISSN - 1439-4235

DOI - 10.1002/cphc.201200382

Subject(s) - photocatalysis , degradation (telecommunications) , organic molecules , radical , molecule , chemistry , density functional theory , organic synthesis , photochemistry , computational chemistry , nanotechnology , materials science , catalysis , organic chemistry , computer science , telecommunications

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 (see picture).

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