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dc.contributor.authorZorve, Peter
dc.contributor.authorLinnolahti, Mikko
dc.date.accessioned2018-10-01T08:30:42Z
dc.date.available2018-10-01T08:30:42Z
dc.date.issued2018
dc.identifier.urihttps://erepo.uef.fi/handle/123456789/6981
dc.description.abstractMagnesium dichloride and titanium tetrachloride are key components in heterogeneous Ziegler–Natta olefin polymerization catalysis. We have determined the preferred binding modes of titanium tetrachloride on magnesium dichloride clusters at the M06-2X level of theory, thus accounting for dispersion. A systematic study was carried out to locate the lowest energy isomers of (MgCl2)n(TiCl4)m complexes. Altogether ca. 1000 complexes with n ranging from 1 to 19 and m from 1 to 13 were studied. In line with the previous literature, the results consistently show that adsorption of TiCl4 onto MgCl2 preferably leads to octahedral six-coordination for both Mg and Ti atoms. This can be achieved by mononuclear binding of TiCl4 and binuclear binding of Ti2Cl8 on (110) and (104) surfaces of MgCl2, respectively. The preferred octahedral six-coordination is also achieved by binding of TiCl4 on defect sites, of which the most striking example is trinuclear binding mode at corners of the clusters. Overall, the results highlight the relevance of multinuclear binding of TiCl4 on MgCl2.
dc.language.isoenglanti
dc.publisherAmerican Chemical Society (ACS)
dc.relation.ispartofseriesACS Omega
dc.relation.urihttp://dx.doi.org/10.1021/acsomega.8b01878
dc.rightsACS AuthorChoice
dc.titleAdsorption of Titanium Tetrachloride on Magnesium Dichloride Clusters
dc.description.versionpublished version
dc.contributor.departmentDepartment of Chemistry, activities
uef.solecris.id57283644en
dc.type.publicationTieteelliset aikakauslehtiartikkelit
dc.rights.accessrights© American Chemical Society
dc.relation.doi10.1021/acsomega.8b01878
dc.description.reviewstatuspeerReviewed
dc.format.pagerange9921-9928
dc.relation.issn2470-1343
dc.relation.issue8
dc.relation.volume3
dc.rights.accesslevelopenAccess
dc.type.okmA1
uef.solecris.openaccessHybridijulkaisukanavassa ilmestynyt avoin julkaisu


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