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

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.