Abstract：Phillips chromium-based catalysts are widely used in industrial production of polyethylene and α-olefins through ethylene selective oligomerization. Recently, molecular modeling has been playing more and more important role in understanding the mechanism of ethylene polymerization and selective trimerization. From this point of view, the active site transformation from polymerization to metathesis during the induction period of the Phillips catalyst, the effect of Ti-modification on the Phillips catalyst, the transformation from ethylene polymerization to selective trimerization of the Cr(III) 2-EH/PIBAO/DME system, and the effect of deprotonation and Cr oxidation states in the Cr-SNS system on the ethylene selective trimerization were reviewed. A much profound mechanistic understanding has been achieved through combination of molecular modeling with experiments.
Liu Zhen,Cheng Ruihua,He Xuelian et al. Recent Progress on Molecular Modeling of Ethylene Polymerization/Oligomerization Catalyzed by Chromium-Based Catalysts[J]. 化学反应工程与工艺, 2014, 30(3): 218-228.
