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

Handle URI:
http://hdl.handle.net/10754/562389
Title:
Investigating alkoxysilane coverage and dynamics on the (104) and (110) surfaces of MgCl 2-supported Ziegler-Natta catalysts
Authors:
Credendino, Raffaele; Pater, Jochem T M; Liguori, Dario; Morini, Giampiero; Cavallo, Luigi ( 0000-0002-1398-338X )
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.
KAUST Department:
Biological and Environmental Sciences and Engineering (BESE) Division; KAUST Catalysis Center (KCC); Physical Sciences and Engineering (PSE) Division; Chemical Science Program
Publisher:
American Chemical Society (ACS)
Journal:
The Journal of Physical Chemistry C
Issue Date:
Nov-2012
DOI:
10.1021/jp308658c
Type:
Article
ISSN:
19327447
Sponsors:
This work is part of the Research Programme of the Dutch Polymer Institute, Eindhoven, The Netherlands, project no. 707.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC); Biological and Environmental Sciences and Engineering (BESE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorCredendino, Raffaeleen
dc.contributor.authorPater, Jochem T Men
dc.contributor.authorLiguori, Darioen
dc.contributor.authorMorini, Giampieroen
dc.contributor.authorCavallo, Luigien
dc.date.accessioned2015-08-03T10:03:29Zen
dc.date.available2015-08-03T10:03:29Zen
dc.date.issued2012-11en
dc.identifier.issn19327447en
dc.identifier.doi10.1021/jp308658cen
dc.identifier.urihttp://hdl.handle.net/10754/562389en
dc.description.abstractIn 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.en
dc.description.sponsorshipThis work is part of the Research Programme of the Dutch Polymer Institute, Eindhoven, The Netherlands, project no. 707.en
dc.publisherAmerican Chemical Society (ACS)en
dc.titleInvestigating alkoxysilane coverage and dynamics on the (104) and (110) surfaces of MgCl 2-supported Ziegler-Natta catalystsen
dc.typeArticleen
dc.contributor.departmentBiological and Environmental Sciences and Engineering (BESE) Divisionen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentChemical Science Programen
dc.identifier.journalThe Journal of Physical Chemistry Cen
dc.contributor.institutionLyondellBasell Polyolefins, G. Natta Research Center, P. le G. Donegani 12, 44100 Ferrara, Italyen
dc.contributor.institutionDutch Polymer Institute (DPI), P.O. Box 902, 5600 AX Eindhoven, Netherlandsen
kaust.authorCredendino, Raffaeleen
kaust.authorCavallo, Luigien
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.