Computational modeling of heterogeneous Ziegler-Natta catalysts for olefins polymerization

被引:141
作者
Bahri-Laleh, Naeimeh [1 ]
Hanifpour, Ahad [1 ]
Mirmohammadi, Seyed Amin [2 ]
Poater, Albert [3 ]
Nekoomanesh-Haghighi, Mehdi [1 ]
Talarico, Giovanni [4 ]
Cavallo, Luigi [5 ]
机构
[1] IPPI, Polymerizat Engn Dept, POB 14965-115, Tehran, Iran
[2] Islamic Azad Univ, Dept Chem Engn, Cent Tehran Branch, Tehran, Iran
[3] Univ Girona, Inst Quim Computac & Catalisi, Dept Quim, C Ma Aurelia Capmany 69, E-17003 Girona, Catalonia, Spain
[4] Univ Napoli Federico 11, Dipartimento Sci Chim, Via Cintia, I-80124 Naples, Italy
[5] KAUST, Phys Sci & Engn Div PSE, KAUST Catalysis Ctr KCC, Thuwal, Saudi Arabia
关键词
Ziegler-Natta catalysts; Olefin polymerization; DFT; Computational modeling; Polyolefin; HIGH-MILEAGE CATALYSTS; MGCL2-SUPPORTED TITANIUM CATALYST; MOLECULAR-WEIGHT DISTRIBUTION; INTERNAL ELECTRON-DONORS; CHAIN-TRANSFER-REACTIONS; PROPENE POLYMERIZATION; PROPYLENE POLYMERIZATION; ACTIVE-SITES; STEREOSPECIFIC POLYMERIZATION; ETHYLENE POLYMERIZATION;
D O I
10.1016/j.progpolymsci.2018.06.005
中图分类号
O63 [高分子化学(高聚物)];
学科分类号
070305 ; 080501 ; 081704 ;
摘要
Since 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 alpha-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. (C) 2018 Elsevier B.V. All rights reserved.
引用
收藏
页码:89 / 114
页数:26
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