Ethylene Oligomerization on Defective Metal–Organic Framework HKUST-1-Supported Dihydrides: A Computational Investigation

Ethylene Oligomerization on Defective Metal–Organic Framework HKUST-1-Supported Dihydrides: A Computational Investigation

ACS Applied Materials & Interfaces

doi/abs/10.1021/acsami.5c14542

https://doi.org/10.1021/acsami.5c14542

Karam Hashem, Yugen Zhang, Jianwen Jiang

28 October 2025

Hashem, K., Zhang, Y., & Jiang, J. (2025). Ethylene Oligomerization on Defective Metal–Organic Framework HKUST-1-Supported Dihydrides: A Computational Investigation. ACS Applied Materials & Interfaces, 17(45), 61998–62011. https://doi.org/10.1021/acsami.5c14542

This study presents a computational investigation into the catalytic performance of defective metal–organic framework HKUST-1-supported dihydrides (2H-M-DHKUST-1, M = Co, Ni, Ru, Rh, or Pd) for ethylene oligomerization. Through density functional theory calculations, we explore the competitive pathways (dimerization, trimerization, and isomerization) on 2H-M-DHKUST-1 by considering various multiplicity states for possible spin crossing. The stable electronic configurations and bonding behaviors of the metal sites are examined for their influence on catalytic activity. Natural bond orbital (NBO) charges in various intermediates and transition states are analyzed to quantify their correlations with Gibbs energies.

Publisher Copyright

There was no specific funding for the research done

This document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Applied Materials & Interfaces, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acsami.5c14542

https://oar.a-star.edu.sg/communities-collections/articles/22926

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