Simple jQuery Dropdowns
Please use this identifier to cite or link to this item: http://repository.li.mahidol.ac.th/dspace/handle/123456789/24305
Full metadata record
DC FieldValueLanguage
dc.contributor.authorPiboon Pantuen_US
dc.contributor.authorBundet Boekfaen_US
dc.contributor.authorJumras Limtrakulen_US
dc.contributor.otherMahidol Universityen_US
dc.contributor.otherKasetsart Universityen_US
dc.date.accessioned2018-08-24T01:44:58Z-
dc.date.available2018-08-24T01:44:58Z-
dc.date.issued2007-11-16en_US
dc.identifier.citationJournal of Molecular Catalysis A: Chemical. Vol.277, No.1-2 (2007), 171-179en_US
dc.identifier.issn13811169en_US
dc.identifier.other2-s2.0-35348904984en_US
dc.identifier.urihttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=35348904984&origin=inwarden_US
dc.identifier.urihttp://repository.li.mahidol.ac.th/dspace/handle/123456789/24305-
dc.description.abstractThe adsorption and interactions of light alkanes and alkenes on acidic zeolites (H-MOR and H-FAU) were theoretically studied using the ONIOM approach. With the basis set superposition error (BSSE) corrections, the ONIOM(MP2/6-31G(d,p):UFF//B3LYP/6-31G(d,p):UFF) adsorption energies of alkanes (ethane, propane, and n-butane) in H-FAU and H-MOR were in good agreement with the experimental measurements. For adsorption of alkenes in acidic zeolite which is not possible to experimentally measure, the adsorption energies were predicted to be -9.4, -11.3, and -12.5 kcal/mol for ethene, propene, and 1-butene in H-FAU, respectively and -10.1, -13.8, and -17.4 kcal/mol for ethene, propene, and 1-butene in H-MOR, respectively. It was found that the extended zeolitic framework covering the nanocavity was essential for describing the confinement effect of the zeolites and led to the differentiation of different types of zeolites. These results suggest that this ONIOM scheme is a practical method for investigating the adsorption of unsaturated and saturated hydrocarbons on these zeolites. © 2007 Elsevier B.V. All rights reserved.en_US
dc.rightsMahidol Universityen_US
dc.source.urihttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=35348904984&origin=inwarden_US
dc.subjectChemical Engineeringen_US
dc.subjectChemistryen_US
dc.titleThe adsorption of saturated and unsaturated hydrocarbons on nanostructured zeolites (H-MOR and H-FAU): An ONIOM studyen_US
dc.typeArticleen_US
dc.rights.holderSCOPUSen_US
dc.identifier.doi10.1016/j.molcata.2007.07.037en_US
Appears in Collections:Scopus 2006-2010

Files in This Item:
There are no files associated with this item.


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.