Abstract
The adsorption and dissociation of water on CeO3(111), CeO3(221), CeO3(331), and CeO3(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 CeO3(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 CeO3(110) where the reaction products lead to a very stable hydroxylated surface which will rapidly become inactive.
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Dedicated to Professor Marco Antonio Chaer Nascimento and published as part of the special collection of articles celebrating his 65th birthday.
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Fuente, S., Branda, M.M., Illas, F. (2014). Role of step sites on water dissociation on stoichiometric ceria surfaces. In: Ornellas, F., João Ramos, M. (eds) Marco Antonio Chaer Nascimento. Highlights in Theoretical Chemistry, vol 4. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-41163-2_3
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DOI: https://doi.org/10.1007/978-3-642-41163-2_3
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