Reduction process in CeO2-MO and CeO2-M2O3 mixed oxides: A computer simulation study

G Balducci; M S Islam; J Kaspar; P Fornasiero; M Graziani

doi:10.1021/cm021289h

Reduction process in CeO2-MO and CeO2-M2O3 mixed oxides: A computer simulation study

G Balducci, M S Islam, J Kaspar, P Fornasiero, M Graziani

Department of Chemistry

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88 Citations (SciVal)

Abstract

A computer simulation study of the Ce4+/Ce3+ reduction process in CeO2-MO (M = Ca, Mn, Ni, Zn) and CeO2-M2O3 (M = Sc, Mn, Y, Gd, La) mixed oxides is presented. Calculations satisfactorily reproduce the observed structural parameters of the solid solutions over a wide range of compositions. On energetic grounds, the Ce4+/Ce3+ reduction process is enhanced with increasing dopant content, with the enhancement being more pronounced for divalent dopants. For a fixed dopant level, the reduction of cerium is more favorable for larger dopant ions. The results are explained in terms of the higher oxygen vacancy concentration and the larger dopant size being effective in accommodating the greater relaxation or elastic strain associated with forming the larger Ce3+ species upon reduction.

Original language	English
Pages (from-to)	3781-3785
Number of pages	5
Journal	Chemistry of Materials
Volume	15
Issue number	20
DOIs	https://doi.org/10.1021/cm021289h
Publication status	Published - 2003

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ID number: ISI:000185747100010

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title = "Reduction process in CeO2-MO and CeO2-M2O3 mixed oxides: A computer simulation study",

abstract = "A computer simulation study of the Ce4+/Ce3+ reduction process in CeO2-MO (M = Ca, Mn, Ni, Zn) and CeO2-M2O3 (M = Sc, Mn, Y, Gd, La) mixed oxides is presented. Calculations satisfactorily reproduce the observed structural parameters of the solid solutions over a wide range of compositions. On energetic grounds, the Ce4+/Ce3+ reduction process is enhanced with increasing dopant content, with the enhancement being more pronounced for divalent dopants. For a fixed dopant level, the reduction of cerium is more favorable for larger dopant ions. The results are explained in terms of the higher oxygen vacancy concentration and the larger dopant size being effective in accommodating the greater relaxation or elastic strain associated with forming the larger Ce3+ species upon reduction.",

author = "G Balducci and Islam, \{M S\} and J Kaspar and P Fornasiero and M Graziani",

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TY - JOUR

T1 - Reduction process in CeO2-MO and CeO2-M2O3 mixed oxides: A computer simulation study

AU - Balducci, G

AU - Islam, M S

AU - Kaspar, J

AU - Fornasiero, P

AU - Graziani, M

N1 - ID number: ISI:000185747100010

PY - 2003

Y1 - 2003

N2 - A computer simulation study of the Ce4+/Ce3+ reduction process in CeO2-MO (M = Ca, Mn, Ni, Zn) and CeO2-M2O3 (M = Sc, Mn, Y, Gd, La) mixed oxides is presented. Calculations satisfactorily reproduce the observed structural parameters of the solid solutions over a wide range of compositions. On energetic grounds, the Ce4+/Ce3+ reduction process is enhanced with increasing dopant content, with the enhancement being more pronounced for divalent dopants. For a fixed dopant level, the reduction of cerium is more favorable for larger dopant ions. The results are explained in terms of the higher oxygen vacancy concentration and the larger dopant size being effective in accommodating the greater relaxation or elastic strain associated with forming the larger Ce3+ species upon reduction.

AB - A computer simulation study of the Ce4+/Ce3+ reduction process in CeO2-MO (M = Ca, Mn, Ni, Zn) and CeO2-M2O3 (M = Sc, Mn, Y, Gd, La) mixed oxides is presented. Calculations satisfactorily reproduce the observed structural parameters of the solid solutions over a wide range of compositions. On energetic grounds, the Ce4+/Ce3+ reduction process is enhanced with increasing dopant content, with the enhancement being more pronounced for divalent dopants. For a fixed dopant level, the reduction of cerium is more favorable for larger dopant ions. The results are explained in terms of the higher oxygen vacancy concentration and the larger dopant size being effective in accommodating the greater relaxation or elastic strain associated with forming the larger Ce3+ species upon reduction.

UR - https://www.scopus.com/pages/publications/0141752885

U2 - 10.1021/cm021289h

DO - 10.1021/cm021289h

M3 - Article

SN - 0897-4756

VL - 15

SP - 3781

EP - 3785

JO - Chemistry of Materials

JF - Chemistry of Materials

IS - 20

ER -

Reduction process in CeO2-MO and CeO2-M2O3 mixed oxides: A computer simulation study

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