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...

Descripción completa

Guardado en:

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

id	todo:paper_19327447_v114_n26_p11522_Sanchez
record_format	dspace
spelling	todo:paper_19327447_v114_n26_p11522_Sanchez2023-10-03T16:35:50Z Dissociation free energy profiles for water and methanol on TiO2 surfaces Sánchez, V.M. Cojulun, J.A. Scherlis, D.A. 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 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 water on rutile (110) and anatase (101), and the dissociation of the O-H and C-O bonds of methanol on anatase (101). We discuss the reaction free energies and activation barriers of these processes in the light of experiments and previous simulations at zero temperature. The entropic contribution to the reaction free energy is found to be positive for the dissociation of water and negative for the dissociation of methanol. © 2010 American Chemical Society. Fil:Sánchez, V.M. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_19327447_v114_n26_p11522_Sanchez
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	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
spellingShingle	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 Sánchez, V.M. Cojulun, J.A. Scherlis, D.A. Dissociation free energy profiles for water and methanol on TiO2 surfaces
topic_facet	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
description	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 water on rutile (110) and anatase (101), and the dissociation of the O-H and C-O bonds of methanol on anatase (101). We discuss the reaction free energies and activation barriers of these processes in the light of experiments and previous simulations at zero temperature. The entropic contribution to the reaction free energy is found to be positive for the dissociation of water and negative for the dissociation of methanol. © 2010 American Chemical Society.
format	JOUR
author	Sánchez, V.M. Cojulun, J.A. Scherlis, D.A.
author_facet	Sánchez, V.M. Cojulun, J.A. Scherlis, D.A.
author_sort	Sánchez, V.M.
title	Dissociation free energy profiles for water and methanol on TiO2 surfaces
title_short	Dissociation free energy profiles for water and methanol on TiO2 surfaces
title_full	Dissociation free energy profiles for water and methanol on TiO2 surfaces
title_fullStr	Dissociation free energy profiles for water and methanol on TiO2 surfaces
title_full_unstemmed	Dissociation free energy profiles for water and methanol on TiO2 surfaces
title_sort	dissociation free energy profiles for water and methanol on tio2 surfaces
url	http://hdl.handle.net/20.500.12110/paper_19327447_v114_n26_p11522_Sanchez
work_keys_str_mv	AT sanchezvm dissociationfreeenergyprofilesforwaterandmethanolontio2surfaces AT cojulunja dissociationfreeenergyprofilesforwaterandmethanolontio2surfaces AT scherlisda dissociationfreeenergyprofilesforwaterandmethanolontio2surfaces
_version_	1782026370137718784

Dissociation free energy profiles for water and methanol on TiO2 surfaces

Ejemplares similares