Mechanism of photocatalytic water oxidation on small TiO2 nanoparticles

We present the first unconstrained nonadiabatic molecular dynamics (NAMD) simulations of photocatalytic water oxidation by small hydrated TiO2 nanoparticles using Tully surface hopping and time-dependent density functional theory. The results indicate that ultrafast electron-proton transfer from phy...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Chemical science (Cambridge) 2017-03, Vol.8 (3), p.2179-2183
Hauptverfasser:	Muuronen, Mikko, Parker, Shane M, Berardo, Enrico, Le, Alexander, Zwijnenburg, Martijn A, Furche, Filipp
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Density functional theory Hydrogen bonding Hydroxyl radicals INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Nanoparticles Oxidation Photocatalysis Simulation Titanium dioxide
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!