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Thermodynamic stability of niobium-doped ceria surfaces

Razmgar, K., Altarawneh, M.ORCID: 0000-0002-2832-3886, Oluwoye, I.ORCID: 0000-0002-0221-020X, Altarawneh, N. and Senanayake, G. (2022) Thermodynamic stability of niobium-doped ceria surfaces. Journal of Molecular Structure: THEOCHEM, 1265 . Art. 133416.

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Ceria (CeO2) displays a profound catalytic capacity even when utilized as a stand-alone material. Catalyzed reactions by ceria could be enhanced when it is decorated with a trace content of d or f-metals. This study addresses the stability and properties of niobium incorporated ceria surfaces. Doping a trace amount of metals often alter catalytic properties of the host metal oxide. Herein, we investigate mixed Ce-Nb-O oxides with a prime focus on the surface free energy, lattice constant, as well as atomic charges and density of states. It was found that the most stable Ce-Nb-O configuration is obtained when Nb atoms supersede top-layer O atoms at highest niobium occupancy where the surface energy decreases by 0.3 eV/Å2 compared to neat ceria surface. It was also shown that the changes in lattice constants in this configuration is in accord with data obtained from X-Ray Diffraction patterns. Results from this study could be useful in fine-tuning catalytic attributes of ceria-based materials.

Item Type: Journal Article
Murdoch Affiliation(s): Mathematics, Statistics, Chemistry and Physics
Publisher: Elsevier
Copyright: © 2022 Elsevier B.V.
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