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The importance of T ... T ... T angles in the feasibility of zeolites

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The importance of T ... T ... T angles in the feasibility of zeolites

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dc.contributor.author Liu, Xuehua es_ES
dc.contributor.author Valero Cubas, Soledad es_ES
dc.contributor.author Argente Villaplana, Estefanía es_ES
dc.contributor.author Botti Navarro, Vicente Juan es_ES
dc.contributor.author Sastre Navarro, German Ignacio es_ES
dc.date.accessioned 2016-05-09T10:47:47Z
dc.date.available 2016-05-09T10:47:47Z
dc.date.issued 2015-05
dc.identifier.issn 0044-2968
dc.identifier.uri http://hdl.handle.net/10251/63778
dc.description.abstract The database of prospective zeolites (www. hypotheticalzeolites.net) has been screened in search of feasible zeolites. Previous criteria of zeolite feasibil- ity have been reviewed, based on descriptors such as energy, density, average and distribution of ring sizes, and more importantly that of Li et al. (LID criteria) presented recently [Angew. Chem. Int. Ed. 2013, 52, 1673], based on Si O, O ... O, and Si ... Si distances of SLC-minimised struc- tures. In spite of the still large number of feasible zeolites according to this and other criteria, a number of research- ers wonder why there are so many feasible and so few synthesised zeolites. Without answering this difficult question, a new criteria is proposed in this study based on the fact that T ... T ... T angles (T is tetrahedral atom) show spe- cific ranges of values depending on the ring size to which they belong. Based on improved definitions to count and enumerate rings in zeolites, and with data from the IZA database, we introduce the TTT criteria, which we propose to use after the LID criteria, to further narrow the space of feasible zeolites. es_ES
dc.description.sponsorship We thank ASIC computational centre of UPV for making available their computational resources. UPV is acknolwdeged by funding through project PAID-05-12. G. S. thanks the Spanish government for the provision of Severo Ochoa project (SEV 2012-0267) and MAT2012-31657 project. Professors Mike Treacy and Christian Baerlocher are gratefully acknowledged for useful discussions. Laurent Baumes is thanked by initial training with the database. en_EN
dc.language Inglés es_ES
dc.publisher Oldenbourg Verlag es_ES
dc.relation UPV [PAID-05-12] es_ES
dc.relation Spanish government [SEV 2012-0267; MAT2012-31657] es_ES
dc.relation.ispartof Zeitschrift fur Kristallographie. Crystalline materials es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Hypothetical zeolites es_ES
dc.subject Topology es_ES
dc.subject Zeolite feasibility es_ES
dc.subject.classification LENGUAJES Y SISTEMAS INFORMATICOS es_ES
dc.title The importance of T ... T ... T angles in the feasibility of zeolites es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1515/zkri-2014-1801
dc.rights.accessRights Abierto es_ES
dc.contributor.affiliation Universitat Politècnica de València. Departamento de Sistemas Informáticos y Computación - Departament de Sistemes Informàtics i Computació es_ES
dc.contributor.affiliation Universitat Politècnica de València. Instituto Universitario Mixto de Tecnología Química - Institut Universitari Mixt de Tecnologia Química es_ES
dc.description.bibliographicCitation Liu, X.; Valero Cubas, S.; Argente Villaplana, E.; Botti Navarro, VJ.; Sastre Navarro, GI. (2015). The importance of T ... T ... T angles in the feasibility of zeolites. Zeitschrift fur Kristallographie. Crystalline materials. 230(5):291-299. doi:10.1515/zkri-2014-1801 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://dx.doi.org/10.1515/zkri-2014-1801 es_ES
dc.description.upvformatpinicio 291 es_ES
dc.description.upvformatpfin 299 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 230 es_ES
dc.description.issue 5 es_ES
dc.relation.senia 290116 es_ES


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