Influence of the variation in the hubbard parameter (U) on activation energies of CEO2-catalysed reactions

Hussein A. Miran, Mohammednoor Altarawneh, Zainab N. Jaf, M. Mahbubur Rahman, Mansour H. Almatarneh, Zhong Tao Jiang

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO2) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO2-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetylene over the CeO2(111) surface. Overall, we find that both activation and reaction energies positively correlate with the increase in the U value. In addition to benchmarking against more accurate theoretical methodologies, we suggest that U values are better optimized against kinetics modelling of experimentally observed profiles of products from the catalytic-assisted system of reactions.

Original languageEnglish
Pages (from-to)385-389
Number of pages5
JournalCanadian Journal of Physics
Volume98
Issue number4
DOIs
Publication statusPublished - 2020

Keywords

  • Catalysts
  • Ceria
  • DFT + U
  • Hubbard parameter (U)
  • Hydrogenation of acetylene
  • Reaction barriers
  • Transition state

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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