Metal-organic framework supported single-site nickel catalysts for butene dimerization

Jian Zheng, Laura Löbbert, Saumil Chheda, Navneet Khetrapal, Julian Schmid, Carlo Alberto Gaggioli, Benjamin Yeh, Ricardo Bermejo-Deval, Radha Kishan Motkuri, Mahalingam Balasubramanian, John L. Fulton, Oliver Y. Gutiérrez, J. Ilja Siepmann, Matthew Neurock, Laura Gagliardi, Johannes A. Lercher

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


Homotopic sites in a well-controlled environment are not only ideal systems for mechanistic studies, but also allow optimal control of catalytic transformations. Sites having only a single metal cation and sites consisting of metal oxo complexes with few nickel (Ni) cations supported on the nodes of UiO-66 metal–organic framework (Ni-UiO-66) are studied for 1-butene dimerization. Monomeric Ni sites, which bind to the Zr6 node via two Zr-OH(μ3) linkages, are active and selective for the dimerization of 1-butene to linear and mono-branched C8 isomers. Ni oxo complexes with few Ni cations show lower activity and promote the oligomerization of transiently formed C8 isomers. Kohn-Sham density function theory calculations combined with spectroscopic measurements and kinetic analyses indicate that dimerization follows a Cossee-Arlman reaction mechanism.

Original languageEnglish
Pages (from-to)176-183
Number of pages8
JournalJournal of Catalysis
StatePublished - Sep 2022


  • Alkene dimerization
  • Heterogeneous catalysis
  • Metal–organic framework
  • Reaction mechanism
  • Single site catalyst


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