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Title: Theoretical Study of Sulphur Interaction with Ceria

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:
 [1]; ;  [2]
  1. EDF R and D--MMC, BP. 46., Avenue des Renardieres, 77818 Moret-sur-Loing Cedex (France)
  2. European Institute for Energy Research (EIfER), Emmy-Noether Strasse 11, 76131 Karlsruhe (Germany)
Publication Date:
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.
Baranek, Ph, Gauthier, L, & Marrony, M. Theoretical Study of Sulphur Interaction with Ceria. United States. https://doi.org/10.1063/1.2836087
Baranek, Ph, Gauthier, L, and Marrony, M. Wed . "Theoretical Study of Sulphur Interaction with Ceria". United States. https://doi.org/10.1063/1.2836087.
@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}
}