INQUIMAE   12526
INSTITUTO DE QUIMICA, FISICA DE LOS MATERIALES, MEDIOAMBIENTE Y ENERGIA
Unidad Ejecutora - UE
artículos
Título:
Dissociation Free Energy Profiles for Water and Methanol on TiO2 Surfaces
Autor/es:
VERONICA M. SANCHEZ,JULIE COJULUN, DAMIAN SCHERLIS
Revista:
JOURNAL OF PHYSICAL CHEMISTRY C
Editorial:
AMER CHEMICAL SOC
Referencias:
Año: 2010 vol. 114 p. 11522 - 11522
ISSN:
1932-7447
Resumen:
   The umbrella sampling methodology is applied in the framework of density functional theory andCar-Parrinello molecular dynamics simulations to obtain the free energy profiles for the dissociationof methanol and water on stoichiometric TiO2 surfaces. In particular, we study the dissociationof water on rutile (110) and anatase (101), and the dissociation of the O-H and C-O bonds ofmethanol on anatase (101). We discuss the reaction free energies and activation barriers of theseprocesses in the light of experiments and previous simulations at zero temperature. The entropiccontribution to the reaction free energy is found to be positive for the dissociation of water andnegative for the dissociation of methanol.