November 10, 2023
Journal Article

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


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(ยต3) 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.

Published: November 10, 2023


Zheng J., L. Lobbert, S. Chheda, N. Khetrapal, J. Schmid, C.A. Gaggioli, and B. Yeh, et al. 2022. Metal-organic framework supported single-site nickel catalysts for butene dimerization. Journal of Catalysis 413. PNNL-SA-174304. doi:10.1016/j.jcat.2022.06.019

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