Computational Modeling of Heterogeneous Ziegler-Natta Catalysts for Olefins Polymerization
Mirmohammadi, Seyed Amin
KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Chemical Science Program
KAUST Catalysis Center (KCC)
Permanent link to this recordhttp://hdl.handle.net/10754/630466
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AbstractSince 1963, when Karl Ziegler and Giulio Natta were jointly awarded the Nobel Prize for their discoveries of the catalytic polymerization of olefins with Ti-chlorides and Al-alkyls, heterogeneous Ziegler-Natta (ZN) catalysts have become the main catalysts for the industrial production of polyolefins. Despite of the relevance of ZN catalysts for the large-scale production of polyolefins, a clear mechanistic understanding of these catalysts is still incomplete due to the elusive nature of the active site structures. Over the last two decades, researchers have used density functional theory (DFT) methods to clarify the polymerization mechanisms and to identify the nature of the active sites, unraveling the influence of supports, cocatalysts, and the effect of internal and external donors on the polymerization processes. Major efforts were dedicated to understanding the origin of stereoselectivity in α-olefin polymerization as well as the termination reactions mechanisms, and the role that impurities can play in heterogeneous ZN catalysis. Here, we review the DFT studies on heterogeneous ZN catalysts and suggest promising areas for future research.
CitationBahri-Laleh N, Hanifpour A, Mirmohammadi SA, Poater A, Nekoomanesh-Haghighi M, et al. (2018) Computational modeling of heterogeneous Ziegler-Natta catalysts for olefins polymerization. Progress in Polymer Science 84: 89–114. Available: http://dx.doi.org/10.1016/j.progpolymsci.2018.06.005.
SponsorsG.T wish to thank the KAUST for the visiting contract KAUST-2017-C0854 and the University of Naples Federico II for financial support (Ricerca di Ateneo 2017 of University of Naples Federico II, DR_409_2017). A.P. thanks the Spanish MINECO for project CTQ2014-59832-JIN.
JournalProgress in Polymer Science