Hydrogen adsorption and sensing properties of p-tert-butylcalix[4]arene and its transition metal complexes: A DFT study

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dc.authorid0000-0003-1268-5775
dc.authorid0000-0001-6314-3365
dc.contributor.authorYuksel, Numan
dc.contributor.authorFellah, M. Ferdi
dc.date.accessioned2026-02-12T21:05:37Z
dc.date.available2026-02-12T21:05:37Z
dc.date.issued2023
dc.departmentBursa Teknik Üniversitesi
dc.description.abstractThe safety storage of hydrogen molecule is an important issue for researchers. Today, hydrogen adsorption and detection is one of these issues. In this study, the interactions of calix[4]arene macrocycle and its metal complexes with hydrogen molecule were investi-gated by Density Functional Theory (DFT) method. WB97XD hybrid method was used in DFT calculations. The most stable complexes of calix[4]arenes with metal atoms were determined. All interactions were determined to be weak van der Waals interactions. It has been revealed that metal atoms in the complexes have positive effect on adsorption and the best adsorbent is the Fe-calix[4]arene complex. It has been determined that pristine calix[4]arene compound can be used as an electronic sensor against hydrogen molecule at room temperature.& COPY; 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
dc.identifier.doi10.1016/j.ijhydene.2022.12.012
dc.identifier.endpage23361
dc.identifier.issn0360-3199
dc.identifier.issn1879-3487
dc.identifier.issue60
dc.identifier.scopus2-s2.0-85145001708
dc.identifier.scopusqualityQ1
dc.identifier.startpage23348
dc.identifier.urihttps://doi.org/10.1016/j.ijhydene.2022.12.012
dc.identifier.urihttps://hdl.handle.net/20.500.12885/7053
dc.identifier.volume48
dc.identifier.wosWOS:001032909700001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.relation.ispartofInternational Journal of Hydrogen Energy
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20260212
dc.subjectHydrogen adsorption
dc.subjectCalix[4]arene
dc.subjectDFT
dc.subjectMetal complex
dc.subjectSensor
dc.titleHydrogen adsorption and sensing properties of p-tert-butylcalix[4]arene and its transition metal complexes: A DFT study
dc.typeArticle

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