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dc.contributor.authorSayan, Ş.en_US
dc.contributor.authorPaul, J.en_US
dc.date.accessioned2016-02-08T10:32:43Z
dc.date.available2016-02-08T10:32:43Z
dc.date.issued2002en_US
dc.identifier.issn1381-1169
dc.identifier.urihttp://hdl.handle.net/11693/24676
dc.description.abstractIn situ infrared spectra of 1-methylnaphthalene (1-MeNapht)hydrogenation, over sulfided NiMo/Al2O3-TiO2 catalysts, were compared with theoretically derived properties of methylnaphthalene and its bicyclic products: MeDilin, MeTetralin, MeOctalin and MeDecalin, and with conversion data from literature. Comparisons were also made between the un-substituted and methyl-substituted two-rings, and between the 1- and 5-methyl isomers of 1,4-dihydronaphthalene (dilin) and 1,2,3,4-tetrahydronaphthalene (tetralin). IR spectra of MeNapht adsorption, on the sulfided catalyst, were matched with data for adsorption on the catalyst without sulfidation and the empty support. Surface bound MeNapht is observed below 250°C on all catalysts. MeNapht adsorption suppresses OH groups nondiscriminatory on the empty support and the metal loaded catalyst. We relate the results to previous data on the interaction between the supported metal sulfides and titanium modified aluminas. Calculated total energies, and experimentally derived heats of formation, pointed at decahydronaphthalene (decalin) as the dominant product of naphthalene hydrogenation, with tetralin as an abundant intermediate, and dilin and 1,2,3,4,5,6,7,8-octahydronaphthalene (octalin) as short lived transient stages. The spectroscopic modeling showed that the orbital fingerprints of the five bicyclic compounds were not distinctly different, nor more than marginally modified by methyl substitution or isomerization. The only significant difference came at the highest occupied orbital, where a high naphthalene density of states (DoS) overlapped with the valence bands of metal or metal sulfide catalysts. The vibrational bands for naphthalene, dilin, tetralin and octalin were well separated. Octalin and decalin, alone, have similar vibrational spectra. Upheaval of ring degeneracy for methyl-substituted two-ring structures broadened all infrared bands in a characteristic way.en_US
dc.language.isoEnglishen_US
dc.source.titleJournal of Molecular Catalysis A: Chemicalen_US
dc.relation.isversionofhttp://dx.doi.org/10.1016/S1381-1169(02)00033-Xen_US
dc.subjectHydrotreatmenten_US
dc.subjectMethylnaphthaleneen_US
dc.subjectModelingen_US
dc.subjectNaphthaleneen_US
dc.subjectCatalystsen_US
dc.subjectDesorptionen_US
dc.subjectHydrogenationen_US
dc.subjectInfrared radiationen_US
dc.subjectIsomerizationen_US
dc.subjectIsomersen_US
dc.subjectRing degeneracyen_US
dc.subjectNaphthaleneen_US
dc.subjectAluminum derivativeen_US
dc.subjectBicyclo compounden_US
dc.subjectNaphthalene derivativeen_US
dc.subjectNickel complexen_US
dc.subjectSulfideen_US
dc.subjectTitaniumen_US
dc.subjectTitanium dioxideen_US
dc.subjectAdsorptionen_US
dc.subjectChemical structureen_US
dc.subjectEnergyen_US
dc.subjectInfrared spectroscopyen_US
dc.subjectIsomerismen_US
dc.subjectModelen_US
dc.subjectMolecular interactionen_US
dc.subjectVibrationen_US
dc.titleHydrogenation of naphthalene and methylnaphthalene: modeling and spectroscopyen_US
dc.typeArticleen_US
dc.departmentDepartment of Chemistryen_US
dc.citation.spage211en_US
dc.citation.epage222en_US
dc.citation.volumeNumber185en_US
dc.citation.issueNumber1-2en_US
dc.identifier.doi10.1016/S1381-1169(02)00033-Xen_US
dc.publisherElsevier BVen_US


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