IFISUR   23398
INSTITUTO DE FISICA DEL SUR
Unidad Ejecutora - UE
artículos
Título:
Role of step sites on water dissociation on stoichiometric Ceria surfaces
Autor/es:
S.A. FUENTE; M.M. BRANDA; F. ILLAS
Revista:
THEORETICAL CHEMISTRY ACCOUNTS
Editorial:
SPRINGER
Referencias:
Lugar: Berlin; Año: 2012 vol. 131 p. 1190 - 1197
ISSN:
1432-881X
Resumen:
The adsorption and dissociation of water on CeO2(111), CeO2(221), CeO2(331), and CeO2(110) has been studied by means of periodic density functional theory using slab models. The presence of step sites moderately affects the adsorption energy of the water molecule but in some cases as in CeO2(331) is able to change the sign of the energy reaction from endo- to exothermic which has important consequences for the catalytic activity of this surface. Finally, no stable molecular state has been found for water on CeO2(110) where the reaction products lead to a very stable hydroxylated surface which will rapidly become inactive.