Thermodynamic stability of niobium-doped ceria surfaces

K. Razmgar; M. Altarawneh; I. Oluwoye; N. Altarawneh; G. Senanayake

doi:10.1016/j.molstruc.2022.133416

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Thermodynamic stability of niobium-doped ceria surfaces

Journal article

Peer reviewed

Thermodynamic stability of niobium-doped ceria surfaces

K. Razmgar, M. Altarawneh, I. Oluwoye, N. Altarawneh and G. Senanayake

Journal of Molecular Structure: THEOCHEM, Vol.1265, Art. 133416

2022

DOI: https://doi.org/10.1016/j.molstruc.2022.133416

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Abstract

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.

Details

Title: Thermodynamic stability of niobium-doped ceria surfaces
Authors/Creators: K. Razmgar (Author/Creator) - Murdoch University
M. Altarawneh (Author/Creator)
I. Oluwoye (Author/Creator)
N. Altarawneh (Author/Creator)
G. Senanayake (Author/Creator)
Publication Details: Journal of Molecular Structure: THEOCHEM, Vol.1265, Art. 133416
Publisher: Elsevier
Identifiers: 991005542736307891
Murdoch Affiliation: School of Mathematics, Statistics, Chemistry and Physics
Language: English
Resource Type: Journal article

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Collaboration types: Domestic collaboration; International collaboration
Citation topics: 2 Chemistry; 2.41 Catalysts; 2.41.25 Catalytic Oxidation
Web Of Science research areas: Chemistry, Physical
ESI research areas: Chemistry