Investigating alkoxysilane coverage and dynamics on the (104) and (110) surfaces of MgCl 2-supported Ziegler-Natta catalysts
KAUST DepartmentBiological and Environmental Sciences and Engineering (BESE) Division
KAUST Catalysis Center (KCC)
Physical Sciences and Engineering (PSE) Division
Chemical Science Program
Permanent link to this recordhttp://hdl.handle.net/10754/562389
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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.
SponsorsThis work is part of the Research Programme of the Dutch Polymer Institute, Eindhoven, The Netherlands, project no. 707.
PublisherAmerican Chemical Society (ACS)