Investigating phthalate and 1,3-diether coverage and dynamics on the (104) and (110) surfaces of MgCl2-supported Ziegler-Natta catalysts

Handle URI:
http://hdl.handle.net/10754/563501
Title:
Investigating phthalate and 1,3-diether coverage and dynamics on the (104) and (110) surfaces of MgCl2-supported Ziegler-Natta catalysts
Authors:
Credendino, Raffaele; 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 two industrial Lewis bases, dimethyl phthalate and 9,9-bis(methoxymethyl)fluorene, to the (104) and (110) surfaces of MgCl2. Further, we investigated several possible migration pathways for the migration of the Lewis bases on the same MgCl2 monolayer. Our study clearly shows that complete coverage of the Mg vacancies on the surface by coordinating dimethyl phthalate or 9,9-bis(methoxymethyl)fluorene is hampered by steric repulsion between vicinally coordinated donor molecules. Further, our study clearly indicates that both dimethyl phthalate and 9,9-bis(methoxymethyl) fluorene migration on the same MgCl2 monolayer on the (104) and (110) surfaces basically requires donor dissociation. © 2014 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:
17-Apr-2014
DOI:
10.1021/jp501390e
Type:
Article
ISSN:
19327447
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.authorLiguori, Darioen
dc.contributor.authorMorini, Giampieroen
dc.contributor.authorCavallo, Luigien
dc.date.accessioned2015-08-03T11:53:01Zen
dc.date.available2015-08-03T11:53:01Zen
dc.date.issued2014-04-17en
dc.identifier.issn19327447en
dc.identifier.doi10.1021/jp501390een
dc.identifier.urihttp://hdl.handle.net/10754/563501en
dc.description.abstractIn this work we present a systematic DFT analysis of the effect of surface coverage on the coordination properties of two industrial Lewis bases, dimethyl phthalate and 9,9-bis(methoxymethyl)fluorene, to the (104) and (110) surfaces of MgCl2. Further, we investigated several possible migration pathways for the migration of the Lewis bases on the same MgCl2 monolayer. Our study clearly shows that complete coverage of the Mg vacancies on the surface by coordinating dimethyl phthalate or 9,9-bis(methoxymethyl)fluorene is hampered by steric repulsion between vicinally coordinated donor molecules. Further, our study clearly indicates that both dimethyl phthalate and 9,9-bis(methoxymethyl) fluorene migration on the same MgCl2 monolayer on the (104) and (110) surfaces basically requires donor dissociation. © 2014 American Chemical Society.en
dc.publisherAmerican Chemical Society (ACS)en
dc.titleInvestigating phthalate and 1,3-diether coverage and dynamics on the (104) and (110) surfaces of MgCl2-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.institutionG. Natta Research Center, LyondellBasell Polyolefins, Piazzale G. Donegani 12, 44100 Ferrara, Italyen
kaust.authorCredendino, Raffaeleen
kaust.authorCavallo, Luigien
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