A periodic hybrid DFT approach (including dispersion) to MgCl2-supported Ziegler-Natta catalysts - 1: TiCl4 adsorption on MgCl2 crystal surfaces

Article ID	Journal	Published Year	Pages	File Type
6528202	Journal of Catalysis	2012	8 Pages	PDF

Abstract

âº TiCl4 adsorption on MgCl2 surfaces by means of periodic hybrid DFT methods. âº MgCl2-supported Ziegler-Natta catalysts for ethene and propene polymerization. âº The binding of TiCl4 on MgCl2 turned out to be essentially dispersion-driven. âº The most positive value of ÎGadso pertains to MgCl2(1Â 0Â 4)/Ti2Cl8. âº TiCl4 can only adsorb on MgCl2(1Â 1Â 0) lateral faces exposing 4-coordinated Mg.

Keywords

M06 Ziegler–Natta Density functional theory Dispersion Heterogeneous catalysis

Related Topics

Physical Sciences and Engineering Chemical Engineering Catalysis

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A periodic hybrid DFT approach (including dispersion) to MgCl2-supported Ziegler-Natta catalysts - 1: TiCl4 adsorption on MgCl2 crystal surfaces

Authors

Maddalena D'Amore, Raffaele Credendino, Peter H.M. Budzelaar, Mauro Causá, Vincenzo Busico,