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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Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v114_n26_p11522_Sanchez http://hdl.handle.net/20.500.12110/paper_19327447_v114_n26_p11522_Sanchez |
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paper:paper_19327447_v114_n26_p11522_Sanchez2023-06-08T16:31:29Z Dissociation free energy profiles for water and methanol on TiO2 surfaces Sánchez, Verónica Muriel 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. 2010 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v114_n26_p11522_Sanchez 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, Verónica Muriel 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. |
author |
Sánchez, Verónica Muriel |
author_facet |
Sánchez, Verónica Muriel |
author_sort |
Sánchez, Verónica Muriel |
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 |
publishDate |
2010 |
url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v114_n26_p11522_Sanchez http://hdl.handle.net/20.500.12110/paper_19327447_v114_n26_p11522_Sanchez |
work_keys_str_mv |
AT sanchezveronicamuriel dissociationfreeenergyprofilesforwaterandmethanolontio2surfaces |
_version_ |
1768541819691335680 |