Investigating alkoxysilane coverage and dynamics on the (104) and (110) surfaces of MgCl 2-supported Ziegler-Natta catalysts

Raffaele Credendino, Jochem T M Pater, Dario Liguori, Giampiero Morini, Luigi Cavallo

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

In this work, we present a systematic DFT analysis of the effect of surface coverage on the coordination properties of alkoxysilanes to the (104) and (110) surfaces of MgCl 2. Furthermore, we investigated several possible migration pathways for alkoxysilane migration on the same surfaces. Our study clearly shows that complete coverage of the Mg vacancies on the surface by coordinating alkoxysilanes is hampered by steric repulsion between vicinally coordinated donor molecules. Our study clearly indicates that alkoxysilane migration between different MgCl 2 monolayers on the (104) and (110) surfaces requires donor dissociation. The same holds for alkoxysilane migration on a single (110) MgCl 2 monolayer. However, in the case of the (104) surface we found a very low energy pathway for alkoxysilane migration along the same monolayer. © 2012 American Chemical Society.
Original languageEnglish (US)
Pages (from-to)22980-22986
Number of pages7
JournalThe Journal of Physical Chemistry C
Volume116
Issue number43
DOIs
StatePublished - Oct 18 2012

ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials

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