Theoretical Study of Sulphur Interaction with Ceria
- 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)
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.
- OSTI ID:
- 21043534
- Journal Information:
- AIP Conference Proceedings, Vol. 963, 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); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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