Local structure elucidation and reaction mechanism of light naphtha aromatization over Ga embedded H-ZSM-5 zeolite: Combined DFT and experimental study

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dc.contributor.authorWongnongwa, Yutthana
dc.contributor.authorKidkhunthod, Pinit
dc.contributor.authorSukkha, Usa
dc.contributor.authorPengpanich, Sitthiphong
dc.contributor.authorThavornprasert, Kaew arpha
dc.contributor.authorPhupanit, Jakkrapong
dc.contributor.authorKungwan, Nawee
dc.contributor.authorFeng, Gang
dc.contributor.authorKeawin, Tinnagon
dc.contributor.authorJungsuttiwong, Siriporn
dc.date.accessioned2026-08-06T10:29:53Z
dc.date.available2026-08-06T10:29:53Z
dc.date.issued2020-10-15
dc.description.abstractLocal structures and mechanisms for n-pentane aromatization on Ga embedded H-ZSM-5 zeolite (Ga/ZSM-5) were elucidated using Synchrotron-based X-ray absorption spectroscopy (XAS) and density functional theory (DFT) calculations to understand the role of Ga/ZSM-5 zeolite in aromatics synthesis. XAS data suggests that Ga ligates with four oxygen or four hydrogen atoms. Catalytic tests results suggest that conversion by Ga/ZSM-5 catalyst cannot occur via C6–C8 non-aromatic intermediates, while the availability of Ga metal sites promotes the aromatization of C2 and C3 species. Therefore, conversion of n-pentane to benzene or toluene comprises four steps, i) cracking, ii) GaH<inf>2</inf> activation, iii) cyclization, and iv) dehydrogenation. Our model predicts the key intermediate in n-pentane aromatization on Ga/ZSM-5 zeolite to be a five-membered Ga-C4 ring structure. The ring undergoes expansion to form a seven-membered Ga-C6 ring. Moreover, we discuss thermodynamics and kinetic results for the benzene and toluene formation pathways. Our results provide new finding for the role of Ga/ZSM-5 zeolites in n-pentane aromatization processes.
dc.identifier.citationMicroporous and Mesoporous Materials, 306, 2020
dc.identifier.doi10.1016/j.micromeso.2020.110414
dc.identifier.issn13871811
dc.identifier.other2-s2.0-85087913956
dc.identifier.urihttps://dspace.kmitl.ac.th/handle/123456789/11311
dc.sourceMicroporous and Mesoporous Materials
dc.subjectDFT
dc.subjectGa/ZSM-5
dc.subjectPentane aromatization
dc.titleLocal structure elucidation and reaction mechanism of light naphtha aromatization over Ga embedded H-ZSM-5 zeolite: Combined DFT and experimental study
dc.typeArticle

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