Dissociation free energy profiles for water and methanol on TiO2 surfaces

The umbrella sampling methodology is applied in the framework of density functional theory and Car-Parrinello molecular dynamics simulations to obtain the free energy profiles for the dissociation of methanol and water on stoichiometric TiO2 surfaces. In particular, we study the dissociation of wate...

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Detalles Bibliográficos
Autores principales:	Sánchez, V.M., Cojulun, J.A., Scherlis, D.A.
Formato:	JOUR
Materias:	Activation barriers Car-Parrinello molecular dynamics simulations Entropic contributions Reaction free energy TiO Umbrella sampling Zero temperatures Activation energy Density functional theory Free energy Methanol Molecular dynamics Oxide minerals Reaction kinetics Titanium dioxide Dissociation
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_19327447_v114_n26_p11522_Sanchez
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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