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Mechanism of photocatalytic water oxidation on small TiO(2) nanoparticles

We present the first unconstrained nonadiabatic molecular dynamics (NAMD) simulations of photocatalytic water oxidation by small hydrated TiO(2) nanoparticles using Tully surface hopping and time-dependent density functional theory. The results indicate that ultrafast electron–proton transfer from p...

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Detalles Bibliográficos
Autores principales:	Muuronen, Mikko, Parker, Shane M., Berardo, Enrico, Le, Alexander, Zwijnenburg, Martijn A., Furche, Filipp
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Royal Society of Chemistry 2017
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5407260/ https://www.ncbi.nlm.nih.gov/pubmed/28507672 http://dx.doi.org/10.1039/c6sc04378j

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