Revealing the photocatalytic dissociation of water molecules on rutile TiO 2 surface via hybrid functional based linear response time-dependent density functional theory

Dual mechanisms of water oxidation on rutile TiO 2 are revealed via LR-TDDFT: O 2 forms through thermocatalysis, while H 2 O 2 desorption proceeds via photoexcitation to overcome a high energy barrier.