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dc.contributor.authorCredendino, Raffaele
dc.contributor.authorLiguori, Dario
dc.contributor.authorMorini, Giampiero
dc.contributor.authorCavallo, Luigi
dc.date.accessioned2015-08-03T11:53:01Z
dc.date.available2015-08-03T11:53:01Z
dc.date.issued2014-04-17
dc.identifier.issn19327447
dc.identifier.doi10.1021/jp501390e
dc.identifier.urihttp://hdl.handle.net/10754/563501
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.
dc.publisherAmerican Chemical Society (ACS)
dc.titleInvestigating phthalate and 1,3-diether coverage and dynamics on the (104) and (110) surfaces of MgCl2-supported Ziegler-Natta catalysts
dc.typeArticle
dc.contributor.departmentBiological and Environmental Sciences and Engineering (BESE) Division
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.contributor.departmentChemical Science Program
dc.identifier.journalThe Journal of Physical Chemistry C
dc.contributor.institutionG. Natta Research Center, LyondellBasell Polyolefins, Piazzale G. Donegani 12, 44100 Ferrara, Italy
kaust.personCredendino, Raffaele
kaust.personCavallo, Luigi


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