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Influence of the variation in the Hubbard parameter (U) on activation energies of CeO2-catalysed reactions
Journal article   Peer reviewed

Influence of the variation in the Hubbard parameter (U) on activation energies of CeO2-catalysed reactions

H.A. Miran, M. Altarawneh, Z.N. Jaf, M.M. Rahman, M.H. Almatarneh and Z-T Jiang
Canadian Journal of Physics, Vol.98(4), pp.385-389
2020
DOI: https://doi.org/10.1139/cjp-2019-0065
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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.

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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
Physics, Multidisciplinary
ESI research areas
Physics
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