MgCl2-Supported Ziegler-Natta Catalysts: a DFT-D "Flexible-Cluster" Approach to Internal Donor Adducts

Emanuele Breuza, Giuseppe Antinucci, Peter H. M. Budzelaar, Vincenzo Busico, Andrea Correa, Christian Ehm

Research output: Contribution to journalArticlepeer-review

36 Scopus citations

Abstract

A "flexible cluster" model approach to Ziegler-Natta catalysts for the production of isotactic polypropylene, allowing the use of realistically sized MgCl2 monolayer clusters (up to 38 MgCl2 units) without any constraints, was employed to investigate the formation of adducts between the MgCl2 support and three industrially relevant internal donor classes, namely phthalates, succinates, and 1,3-dimethoxypropanes. The calculated adsorption modes and thermochemical data for adducts of single-donor molecules confirmed earlier literature trends only in part. Results for adducts with multiple donor molecules, in turn, did not confirm the indications of periodic models about steric repulsion between neighboring adsorbates hampering high degrees of surface coverage; as a matter of fact, such repulsions seem to be largely traceable to unnecessary constraints inherent in periodic calculations.
Original languageEnglish (US)
Pages (from-to)9046-9053
Number of pages8
JournalJOURNAL OF PHYSICAL CHEMISTRY C
Volume122
Issue number16
DOIs
StatePublished - Apr 4 2018
Externally publishedYes

ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • General Energy
  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials

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