Chemical Dynamics of the First Proton-Coupled Electron Transfer of Water Oxidation on TiO Anatase.

Titanium dioxide (TiO) is a prototype, water-splitting (photo)catalyst, but its performance is limited by the large overpotential for the oxygen evolution reaction (OER). We report here a first-principles density functional theory study of the chemical dynamics of the first proton-coupled electron t...

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Publicado en:	Journal of the American Chemical Society Vol. 135; no. 50; pp. 18774 - 18778
Autores principales:	Jia Chen, Ye-Fei Li, Sit, Patrick, Selloni, Annabella
Formato:	Artículo
Publicado:	American Chemical Society 12/18/2013
Materias:	Density functional theory Titanium dioxide Water Interface dynamics Oxygen evolution reactions Photocatalysts Proton transfer reactions Molecular dynamics
Acceso en línea:	Ver este registro en EBSCOhost