INVESTIGADORES
FUENTE Silvia Andrea
artículos
Título:
Role of step sites on water dissociation on stoichiometric ceria surfaces
Autor/es:
SILVIA FUENTE; MARÍA M. BRANDA; FRANCESC 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.