Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 122, Issue 10, Pages 5525-5536Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.7b12667
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Funding
- Dutch Polymer Institute (DPI) [793]
- Dutch Organization for scientific research NWO for the Solid state NMR facility for advanced materials science in Nijmegen
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Ziegler-Natta catalysis is a very important industrial process for the production of polyolefins. However, the catalysts are not well-understood at the molecular level. Yet, atomic-scale structural information is of pivotal importance for rational catalyst development. We applied a solid-state NMR/density functional theory tandem approach to gain detailed insight into the interactions between the catalysts' support, MgCl2, and organic electron donors. Because of the heterogeneity of the samples, large line widths are observed in the,carbon spectra. Despite this, good agreement between experimental and computational values was reached, and this shows that 1,3-diether based donors coordinate at (110) surface sites, while phthalates are less selective and coordinate at both (104) and (110) surface sites.
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