Understanding Structure and Properties of MgCl2 Supported Ziegler-Natta Nanoclusters by DFT, Spectroscopy and Machine Learning: How Modelling Uncovers the Origin of Industrial Catalysis
MgCl2-supported Ziegler-Natta (ZN) catalysts for olefin polymerization are intrinsically complex multi-component systems, whose composition is the result of a long optimization process, mostly achieved in an empirical manner, either through a trial and error approach or through the more modern high-throughput screening of all the possible parameters. As it happens in many catalysts, nano-size and disorder are key features of ZN catalysts.i The structural and surface properties of MgCl2 strongly depend on its activation that allows moving from the two crystalline polymorphs of MgCl2 (a and b phases) to a high-surface-area material actually suitable for catalytic applications (δ- MgCl2). MgCl2 as a support material offers unique advantages in terms of abundance and distribution of stereo-specific highly active sitesii, together with the regulation of the morphology of the produced polymer. The presence of multiple components interacting with each other and their sensitivity to moisture are the main difficulties encountered in the attempt to investigate these systems from an experimental point of view, which opened routes to quantum mechanics to provide insights into those complex systems.
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