Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 120, Issue 32, Pages 18075-18087Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.6b05313
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Funding
- Swiss National Science Foundation [P2GEP2_155679]
- Swiss National Science Foundation (SNF) [P2GEP2_155679] Funding Source: Swiss National Science Foundation (SNF)
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The Ziegler-Natta polymerization is one major example of application of catalysis in industry. Since the first discovery of Ziegler and Natta, several modifications of the catalyst have been developed, in order to improve its performance. Nowadays, a typical Ziegler-Natta catalyst for polyethylene synthesis consists of a precatalyst, composed of TiCl4 supported on MgCl2 in the presence of a Lewis base, activated by organoaluminum. The atomic-scale characterization of the Ziegler-Natta catalyst is crucial for further improvement of the catalyst. Here, the precatalyst TiCl4-MgCl2 with EtOH as internal. Lewis base is characterized combining solid-state NMR spectroscopy and periodic density functional theory calculations. From total energy and NMR spectra, eight surface species were proposed showing EtO- ligands on the Ti and EtOH/EtO- on the surface Mg species, These species lead to a complete interpretation of the NMR two-dimensional spectra. Hence a detailed molecular scale description of the precatalyst was obtained.
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