Original paper
Excitonic Interfacial Proton-Coupled Electron Transfer Mechanism in the Photocatalytic Oxidation of Methanol to Formaldehyde on TiO2(110)
Volume: 138, Issue: 49, Pages: 16165 - 16173
Published: Nov 17, 2016
Abstract
CH3OH on a single-crystal rutile TiO2(110) surface is a widely studied model system for heterogeneous photocatalysis. Using spin-polarized density functional theory with a hybrid functional (HSE06), we study the photocatalytic oxidation of CH3OH adsorbed at a coordinately unsaturated Ti site as an excited-state process with triplet spin multiplicity. The oxidation to CH2O is stepwise and involves a CH3O intermediate. The first O-H dissociation...
Paper Details
Title
Excitonic Interfacial Proton-Coupled Electron Transfer Mechanism in the Photocatalytic Oxidation of Methanol to Formaldehyde on TiO2(110)
Published Date
Nov 17, 2016
Volume
138
Issue
49
Pages
16165 - 16173
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