Theoretical Study of Sulphur Interaction with Ceria

doi:https://doi.org/10.1063/1.2836087

Title: Theoretical Study of Sulphur Interaction with Ceria

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Abstract

Sulphur-containing molecules are responsible for the poisoning of catalysts used in many chemical processes such as fuel processing for hydrogen production and for fuel cells. An option which would constitute a breakthrough in this field would be to develop sulphur tolerant catalysts. Ceria (CeO{sub 2}) is an important ceramic material exploited in a wide range of applications such as solid oxide fuel cells. Then it is important to understand its surface catalytic properties. The adsorption of S, H{sub 2}S and other S-containing compounds on different surfaces of ceria are investigated at the ab initio quantum mechanical level, by using the periodic CRYSTAL06 code. In this extended abstract, we focus on the S adsorption on the stoichiometric (111), (110) and (100) surfaces of ceria. The equilibrium lattice parameters of CeO{sub 2}, surface stabilities, and S adsorption energies have been evaluated. The calculations have been performed at the Hartree-Fock (HF), density functional theory (DFT) and hybrid levels. A good agreement between calculated, and, other theoretical and experimental various properties has been found with hybrid approximations. The role of f orbitals of Ce is commented.

Authors:

Baranek, Ph ^[1]; Gauthier, L; Marrony, M ^[2]

EDF R and D--MMC, BP. 46., Avenue des Renardieres, 77818 Moret-sur-Loing Cedex (France)
European Institute for Energy Research (EIfER), Emmy-Noether Strasse 11, 76131 Karlsruhe (Germany)

Publication Date:: 2007-12-26

OSTI Identifier:: 21043534

Resource Type:: Journal Article

Journal Name:: AIP Conference Proceedings

Additional Journal Information:: Journal Volume: 963; Journal Issue: 2; Conference: ICCMSE 2007: International conference on computational methods in science and engineering, Corfu (Greece), 25-30 Sep 2007; Other Information: DOI: 10.1063/1.2836087; (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0094-243X

Country of Publication:: United States

Language:: English

Subject:: 74 ATOMIC AND MOLECULAR PHYSICS; ADSORPTION; CATALYSTS; CERAMICS; CERIUM; CERIUM OXIDES; DENSITY FUNCTIONAL METHOD; HARTREE-FOCK METHOD; HYDROGEN; HYDROGEN PRODUCTION; LATTICE PARAMETERS; MOLECULES; QUANTUM MECHANICS; SOLID OXIDE FUEL CELLS; STOICHIOMETRY; SULFUR; SURFACES

Citation Formats


                    Baranek, Ph, Gauthier, L, and Marrony, M. Theoretical Study of Sulphur Interaction with Ceria.  United States: N. p., 2007. 
        Web.  doi:10.1063/1.2836087.

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                    Baranek, Ph, Gauthier, L, & Marrony, M. Theoretical Study of Sulphur Interaction with Ceria.  United States.  https://doi.org/10.1063/1.2836087

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                    Baranek, Ph, Gauthier, L, and Marrony, M. Wed .  
        "Theoretical Study of Sulphur Interaction with Ceria".  United States.  https://doi.org/10.1063/1.2836087.

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@article{osti_21043534,

  title        = {Theoretical Study of Sulphur Interaction with Ceria},

  author       = {Baranek, Ph and Gauthier, L and Marrony, M},

  abstractNote = {Sulphur-containing molecules are responsible for the poisoning of catalysts used in many chemical processes such as fuel processing for hydrogen production and for fuel cells. An option which would constitute a breakthrough in this field would be to develop sulphur tolerant catalysts. Ceria (CeO{sub 2}) is an important ceramic material exploited in a wide range of applications such as solid oxide fuel cells. Then it is important to understand its surface catalytic properties. The adsorption of S, H{sub 2}S and other S-containing compounds on different surfaces of ceria are investigated at the ab initio quantum mechanical level, by using the periodic CRYSTAL06 code. In this extended abstract, we focus on the S adsorption on the stoichiometric (111), (110) and (100) surfaces of ceria. The equilibrium lattice parameters of CeO{sub 2}, surface stabilities, and S adsorption energies have been evaluated. The calculations have been performed at the Hartree-Fock (HF), density functional theory (DFT) and hybrid levels. A good agreement between calculated, and, other theoretical and experimental various properties has been found with hybrid approximations. The role of f orbitals of Ce is commented.},

  doi          = {10.1063/1.2836087},

  url          = {https://www.osti.gov/biblio/21043534},
  journal      = {AIP Conference Proceedings},

  issn         = {0094-243X},

  number       = 2,

  volume       = 963,

  place        = {United States},

  year         = {2007},

  month        = {12}

}

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