Thermodynamic stability of niobium-doped ceria surfaces

Kourosh Razmgar, Mohammednoor Altarawneh, Ibukun Oluwoye, Nuseiba Altarawneh, Gamini Senanayake

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

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.

Original languageEnglish
Article number133416
JournalJournal of Molecular Structure
Volume1265
DOIs
Publication statusPublished - Oct 5 2022

Keywords

  • Ceria
  • Cerium (IV) Oxide
  • DFT
  • Niobium
  • Stability

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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