Logo image
Back
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
url
Link to Published Version *Subscription may be requiredView

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

Metrics

26 Record Views
4 Times Cited - Web of Science

InCites Highlights

These are selected metrics from InCites Benchmarking & Analytics tool, related to this output

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
Logo image