Role of step sites on water dissociation on stoichiometric ceria surfaces

Fuente, Silvia Andrea; Branda, Maria Marta; Illas, Francese

doi:https://dx.doi.org/10.1007/s00214-012-1190-2

Artículo

Role of step sites on water dissociation on stoichiometric ceria surfaces

Fuente, Silvia Andrea Icon

; Branda, Maria Marta Icon

; Illas, Francese

Fecha de publicación: 03/2012

Editorial: Springer

Revista: Theoretical Chemistry Accounts

ISSN: 1432-881X

Idioma: Inglés

Tipo de recurso: Artículo publicado

Clasificación temática:

Astronomía

Resumen

The adsorption and dissociation of water on CeO 2(111), CeO 2(221), CeO 2(331), and CeO 2(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 CeO 2(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 CeO 2(110) where the reaction products lead to a very stable hydroxylated surface which will rapidly become inactive. © 2012 Springer-Verlag.

Palabras clave: Ceo2 , Ceria , Dft , Gga + U , Water Gas Shift

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Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)

Identificadores

URI: http://hdl.handle.net/11336/66262

DOI: https://dx.doi.org/10.1007/s00214-012-1190-2

URL: https://link.springer.com/article/10.1007/s00214-012-1190-2

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Articulos(IFISUR)
Articulos de INSTITUTO DE FISICA DEL SUR

Citación

Fuente, Silvia Andrea; Branda, Maria Marta; Illas, Francese; Role of step sites on water dissociation on stoichiometric ceria surfaces; Springer; Theoretical Chemistry Accounts; 131; 3; 3-2012; 1-7

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