(561b) Computational Study of a MOF-Supported Single Site Ni Catalyst for Ethylene Dimerization
In this work, we aim to study the structure of the Ni-NU-1000 catalyst and from there to identify the catalytic active sites for ethylene dimerization. In addition, the effect of the pore size on the selectity for 1-butene production have been studied. Furthermore, we have screened the first-row transition metals for their activity toward the ethylene dimerization. The goal is to provide physical insight into properties controlling the activity and selectivity for ethylene dimerization and then guide experimentalists to design a better catalyst for ethylene dimerization.
The current study provides physical insight into the properties of MOF supported metal clusters in controlling the activity and selectivity for dimerization of ethylene to produce 1-butene, which is a basic petrochemical building block and largely used as a co-monomer for the production of light weight polyethylene. As compared to homogeneous catalysts, the novel heterogeneous catalyst has many industrial advantages such as ease of product separation and catalyst recycling.
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