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  Promoted ceria: a structural, catalytic and computational study

Farra, R., García-Melchor, M., Eichelbaum, M., Hashagen, M., Frandsen, W., Allan, J., et al. (2013). Promoted ceria: a structural, catalytic and computational study. ACS Catalysis, 3(10), 2256-2268. doi:10.1021/cs4005002.

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 Creators:
Farra, Ramzi1, Author              
García-Melchor, Max2, Author
Eichelbaum, Maik1, Author              
Hashagen, Maike1, Author              
Frandsen, Wiebke1, Author              
Allan, Jasmin1, Author              
Girgsdies, Frank1, Author              
Szentmiklósi, László3, Author
Lopez, Nuria2, Author
Teschner, Detre1, Author              
Affiliations:
1Inorganic Chemistry, Fritz Haber Institute, Max Planck Society, ou_24023              
2Institute of Chemical Research of Catalonia, Av. Països Catalans, 16, 43007 Tarragona, Spain, ou_persistent22              
3Centre for Energy Research, Hungarian Academy of Sciences, Budapest, H-1525, Hungary, ou_persistent22              

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Free keywords: CeO2, dopants, conductivity, XRD, PGAA, DFT, HCl oxidation, CO oxidation
 Abstract: The role of trivalent (La, Sm, Gd, Y) and tetravalent (Hf, Zr, Ti) dopants was investigated on the catalytic, structural and electronic properties of ceria. Promoted ceria catalysts were synthesized by co-precipitation with ammonia, and tested in HCl and CO oxidation. Ceria catalysts exhibit a medium high reactivity and excellent stability in HCl oxidation. The intrinsic reactivity of ceria in HCl oxidation can be improved by a factor of 2 when doping with Hf and Zr in appropriate quantities, whereas trivalent dopants are detrimental. Although both oxidation reactions rely on the existence of oxygen vacancies, the order of reactivity in HCl and CO oxidation is not completely parallel. The effect of promoters on the electronic conductivity and the vacancy formation energy were studied by contactless conductivity experiments using the microwave cavity perturbation technique and by DFT calculations. Furthermore, transport properties were also assessed based on theoretical calculations. The oxygen vacancy formation energy follows well the conductivity (polaron mobility) order (trivalent > tetravalent > undoped) observed in inert and oxidizing conditions. This implies that none of these properties correlates with the reactivity. On the other hand, reducing conditions strongly enhanced the conductivity of Hf and Zr doped ceria. In HCl oxidation only the balanced reduction of both Cl and O vacancy formation energies allows for an enhanced reactivity. Promoters give rise to lattice contraction/expansion modifying vacancy formation energies, adsorption properties and surface coverages.

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Language(s): eng - English
 Dates: 2013-07-032013-082013-08-262013
 Publication Status: Published in print
 Pages: 43
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/cs4005002
 Degree: -

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Title: ACS Catalysis
Source Genre: Journal
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Publ. Info: Washington, DC : ACS
Pages: - Volume / Issue: 3 (10) Sequence Number: - Start / End Page: 2256 - 2268 Identifier: Other: 2155-5435
CoNE: https://pure.mpg.de/cone/journals/resource/2155-5435