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Abstract:

In this work, we investigated the redox behavior (donation and replenishing of oxygen) of a low praseodymium (Pr)-doped CeO 2 (111) surface. We considered a 3.7 at.% Pr doping and performed density functional calculations using the GGA formalism with the ‘U’ correction on Ce(4f) and Pr(4f) orbitals. Our results indicate that Pr doping promotes oxygen donation by lowering the energy necessary to form surface anionic vacancies. When the Ce 0.963 Pr 0.037 O 2 (111) surface donates one oxygen, the two excess electrons locate on Pr and Ce cations and reduce them to Pr 3+ and Ce 3+ ones. Praseodymium doping also favors the activation of O 2 molecule on surface O-holes, leading to formation of a superoxide (O 2 − ) radical as well as to reoxidation of the Ce 3+ cation to Ce 4+ one. Additionally, we used the CO molecular adsorption for testing the reactivity of those superoxide species. The calculations expose the ability of these radicals to oxidize CO forming a CO 2 molecule floating on the surface. However, when the superoxide is in the immediate vicinity of Pr dopant a carbonate-type species is formed. Our theoretical results may help to gain insight into redox properties and improved catalytic performance of low-doped Pr-CeO 2 solids. © 2016 Elsevier B.V.

Registro:

Documento: Artículo
Título:Redox behavior of a low-doped Pr-CeO 2 (111) surface. A DFT+U study
Autor:Milberg, B.; Juan, A.; Irigoyen, B.
Filiación:ITHES, UBA-CONICET, Departamento de Ingeniería Química, Pabellón de Industrias, Ciudad Universitaria, Buenos Aires, 1428, Argentina
Departamento de Física & IFISUR, UNS-CONICET, Avda. Alem 1253, Bahía Blanca, 8000, Argentina
Palabras clave:DFT+U; Dioxygen radicals; Pr-doped CeO 2; Redox capacity; Cerium oxide; Doping (additives); Molecules; Oxygen; Oxygen vacancies; Positive ions; Anionic vacancies; Catalytic performance; Dft + u; Dioxygens; Doped CeO2; Excess electrons; Molecular adsorption; Redox capacity; Praseodymium compounds
Año:2017
Volumen:401
Página de inicio:206
Página de fin:217
DOI: http://dx.doi.org/10.1016/j.apsusc.2016.12.245
Título revista:Applied Surface Science
Título revista abreviado:Appl Surf Sci
ISSN:01694332
CODEN:ASUSE
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01694332_v401_n_p206_Milberg

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Citas:

---------- APA ----------
Milberg, B., Juan, A. & Irigoyen, B. (2017) . Redox behavior of a low-doped Pr-CeO 2 (111) surface. A DFT+U study. Applied Surface Science, 401, 206-217.
http://dx.doi.org/10.1016/j.apsusc.2016.12.245
---------- CHICAGO ----------
Milberg, B., Juan, A., Irigoyen, B. "Redox behavior of a low-doped Pr-CeO 2 (111) surface. A DFT+U study" . Applied Surface Science 401 (2017) : 206-217.
http://dx.doi.org/10.1016/j.apsusc.2016.12.245
---------- MLA ----------
Milberg, B., Juan, A., Irigoyen, B. "Redox behavior of a low-doped Pr-CeO 2 (111) surface. A DFT+U study" . Applied Surface Science, vol. 401, 2017, pp. 206-217.
http://dx.doi.org/10.1016/j.apsusc.2016.12.245
---------- VANCOUVER ----------
Milberg, B., Juan, A., Irigoyen, B. Redox behavior of a low-doped Pr-CeO 2 (111) surface. A DFT+U study. Appl Surf Sci. 2017;401:206-217.
http://dx.doi.org/10.1016/j.apsusc.2016.12.245