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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).