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

doi:10.1021/jp308658c

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

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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 language	English (US)
Pages (from-to)	22980-22986
Number of pages	7
Journal	The Journal of Physical Chemistry C
Volume	116
Issue number	43
DOIs	https://doi.org/10.1021/jp308658c
State	Published - Oct 18 2012

ASJC Scopus subject areas

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

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@article{b96c8be5f4bb4f8f8d5134ea24d0b18a,

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

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. {\textcopyright} 2012 American Chemical Society.",

author = "Raffaele Credendino and Pater, {Jochem T M} and Dario Liguori and Giampiero Morini and Luigi Cavallo",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: This work is part of the Research Programme of the Dutch Polymer Institute, Eindhoven, The Netherlands, project no. 707.",

year = "2012",

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doi = "10.1021/jp308658c",

language = "English (US)",

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journal = "The Journal of Physical Chemistry C",

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T1 - Investigating alkoxysilane coverage and dynamics on the (104) and (110) surfaces of MgCl 2-supported Ziegler-Natta catalysts

AU - Credendino, Raffaele

AU - Pater, Jochem T M

AU - Liguori, Dario

AU - Morini, Giampiero

AU - Cavallo, Luigi

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: This work is part of the Research Programme of the Dutch Polymer Institute, Eindhoven, The Netherlands, project no. 707.

PY - 2012/10/18

Y1 - 2012/10/18

N2 - 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.

AB - 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.

UR - http://hdl.handle.net/10754/562389

UR - https://pubs.acs.org/doi/10.1021/jp308658c

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U2 - 10.1021/jp308658c

DO - 10.1021/jp308658c

M3 - Article

SN - 1932-7447

VL - 116

SP - 22980

EP - 22986

JO - The Journal of Physical Chemistry C

JF - The Journal of Physical Chemistry C

IS - 43

ER -

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

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