Research Highlights

► Design of industrial catalysts based on first-principle calculations
Polyolefin, represented by polyethylene and polypropylene, is the most widely used resin over the world. The industrial production of polyolefin greatly relies on heterogeneous olefin polymerization catalysts, and the design of active surface structures is crucial on the structures of polyolefin, namely physical properties of resin. However, as is usual for heterogeneous catalysts, the surface structures of the olefin polymerization catalysts are highly complicated and heterogeneous to prevent the understandings of active site or surface structures and their relationship with resultant polymer structures. Although computational approaches have been frequently attempted, there is no conclusive model for the active surface structures of the olefin polymerization catalysts.
Our group have successfully established a highly-consistent model and clarified the above key issues, by means on a combination approach of tailored model catalysts and systematic DFT calculations. We further attempt to utilize the developed model for ab initio prediction of industrial catalysts. Two interesting topics are highlighted below.
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