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Modeling Coadsorption of Titanium Tetrachloride and Bidentate Electron Donors on Magnesium Dichloride Support Surfaces

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† Department of Chemistry, University of Eastern Finland, P.O. Box 111, FI 80101 Joensuu, Finland
‡ Borealis Polymers Oy, P.O. Box 330, FI 06101, Porvoo, Finland
* Tel.: +358 50 5926855. E-mail: [email protected]
Cite this: J. Phys. Chem. C 2014, 118, 48, 27878–27883
Publication Date (Web):November 12, 2014
https://doi.org/10.1021/jp508693h
Copyright © 2014 American Chemical Society
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    Abstract

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    Coadsorption of titanium tetrachloride and two representative bidentate electron donors on magnesium dichloride surfaces is systematically studied by means of periodic quantum chemical calculations. The two catalytically relevant surfaces in the Ziegler–Natta catalysis, (104) and (110) surfaces of the MgCl2 support, are taken into account. Adsorption of TiCl4 leads to formation of three types of mononuclear species on the magnesium dichloride surfaces. However, TiCl4 alone cannot properly stabilize the support. Coadsorption of electron donors along with TiCl4, on the other hand, is shown to significantly improve the strength of TiCl4 adsorption on the magnesium dichloride surfaces. Our findings indicate the importance of electron donors as promoters of titanium tetrachloride adsorption. The model is readily extendable to evaluate other electron donors and binuclear titanium species.

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    Description and listing of the optimized def-TZVP basis set for the titanium atom. This material is available free of charge via the Internet at http://pubs.acs.org.

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    3. Peter Zorve, Mikko Linnolahti. Adsorption of Titanium Tetrachloride on Magnesium Dichloride Clusters. ACS Omega 2018, 3 (8) , 9921-9928. https://doi.org/10.1021/acsomega.8b01878
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