(116e) Theoretical Studies of Propene Oligomerization in Ni-Na-X
Oligomerization of C2-C5 olefins offers a route for the reincorporation of light olefins created during the production of transportation fuels from the cracking of petroleum or during Fischer-Tropsch synthesis back into the final gasoline, diesel, and jet fuel product. It has been previously shown that Ni-exchanged zeolites are active for light olefin oligomerization and exhibit greater than 97% selectivity to oligomers1. A combined DFT-D + QM/MM methodology is used to analyze the reaction mechanism of propene oligomerization over a Ni-exchanged Na-X zeolite material. The calculated apparent activation barrier of our proposed mechanism are in good agreement with experimental measurements. The impact of zeolite framework and co-cation on the selectivity to branched or linear oligomers is discussed.
1A.N. Mlinar, G.B. Baur, G.G. Bong, A.B. Getsoian, A.T. Bell, J. Catal. 296 (2012) 156-164.