First-Principles Modeling of a Dye-Sensitized TiO/lrO Photoanode for Water Oxidation.

We present a first-principle computational modeling investigation, based on density functional theory (DFT) and time-dependent DFT, on the structural, electronic, optical, and charge generation properties of the semiconductor/dye/catalyst heterointerfaces in a prototypical dye-sensitized photoanode...

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Detalles Bibliográficos

Publicado en:	Journal of the American Chemical Society Vol. 137; no. 17; pp. 5798 - 5810
Autores principales:	Pastore, Mariachiara, De Angelis, Filippo
Formato:	Artículo
Publicado:	American Chemical Society 5/6/2015
Materias:	Oxidation Anodes Density functional theory Chemical reactions Charge exchange Catalysts
Acceso en línea:	Ver este registro en EBSCOhost