The effects of local structural relaxation on aluminum siting within H-ZSM-5

Lonsinger, S; Chakraborty, A; Theodorou, D; Bell, A

dc.contributor.author	Lonsinger, S	en
dc.contributor.author	Chakraborty, A	en
dc.contributor.author	Theodorou, D	en
dc.contributor.author	Bell, A	en
dc.date.accessioned	2014-03-01T01:40:42Z
dc.date.available	2014-03-01T01:40:42Z
dc.date.issued	1991	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/23217
dc.subject	Electronic Properties	en
dc.subject	Energy Gap	en
dc.subject	Local Structure	en
dc.subject	Molecular Orbital Calculation	en
dc.subject	Molecular Orbital	en
dc.title	The effects of local structural relaxation on aluminum siting within H-ZSM-5	en
heal.type	journalArticle	en
heal.identifier.primary	10.1007/BF00764087	en
heal.identifier.secondary	http://dx.doi.org/10.1007/BF00764087	en
heal.publicationDate	1991	en
heal.abstract	Semiempirical molecular orbital calculations have been performed to study aluminum siting in H-ZSM-5 zeolites. Local structural rearrangements upon substituting aluminum (with a charge compensating proton) for silicon are found to be important. The T12 site is found to be the most preferred site for aluminum substitution. However, the calculated energetics for substitution show that several tetrahedral sites are energetically comparable	en
heal.journalName	Catalysis Letters	en
dc.identifier.doi	10.1007/BF00764087	en