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Role of step sites on water dissociation on stoichiometric ceria surfaces

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Book cover Marco Antonio Chaer Nascimento

Part of the book series: Highlights in Theoretical Chemistry ((HITC,volume 4))

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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Author information

Authors and Affiliations

  1. Departament de Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, C/Martí i Franquès 1, 08028, Barcelona, Spain

    Silvia Fuente & Francesc Illas

  2. Departamento de Física, Universidad Nacional del Sur, Bahía Blanca, Argentina

    Silvia Fuente & María M. Branda

Authors
  1. Silvia Fuente
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  2. María M. Branda
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  3. Francesc Illas
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Corresponding author

Correspondence to Francesc Illas .

Editor information

Editors and Affiliations

  1. Departamento de Química Fundamental, Instituto de Química, University of São Paulo, São Paulo, Brazil

    Fernando R. Ornellas

  2. REQUIMTE, Depart. de Química e Bioquimic, University of Porto, Faculty of Science, Porto, Portugal

    Maria João Ramos

Additional information

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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© 2014 Springer-Verlag Berlin Heidelberg

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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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