Adsorption of Ethylene and 1-methylcyclopropene (1-MCP) on Al-doped Graphene Structure: A DFT Study for Gas Sensing Application

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dc.authoridAydın, Fatma / 0000-0002-7219-6407
dc.authoridSel, Kıvanç / 0000-0002-4623-5206
dc.contributor.authorAydın, Fatma
dc.contributor.authorSel, Kıvanç
dc.date.accessioned2025-01-27T18:58:53Z
dc.date.available2025-01-27T18:58:53Z
dc.date.issued2024
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractEthylene is the ripening hormone of fruits and vegetables. 1-Methylcyclopropene (1-MCP) is used as the inhibitor of the ethylene actions for extending the postharvest shelf life of the plants. To control the ripening and extending the shelf life of the plants, the adsorption characteristics of ethylene and 1-MCP on Al-doped graphene structure (AlG) were investigated as a gas sensing application by density functional theory (DFT) calculations. The geometric structures were optimized, HOMO and LUMO, energy gap, adsorption energies, the density of states (DOS), electrostatic potential (ESP) and the global reactivities were calculated for different distances between the adsorbed ethylene or 1-MCP and the adsorbent AlG. Chemisorption and physisorption interactions were analyzed. For the chemisorption process of ethylene and 1-MCP on AlG, the adsorption energies were 19.34 kJ/mol and 56.53 kJ/mol, respectively. Whereas for the physisorption process, the adsorption energies of ethylene and 1-MCP were-60.16 kJ/mol and-7.32 kJ/mol, respectively. As a result, it was presented that the AlG structure has sufficient characteristics to be a good adsorbent and a gas sensor of ethylene and 1-MCP.
dc.identifier.doi10.18596/jotcsa.1492945
dc.identifier.endpage1544
dc.identifier.issn2149-0120
dc.identifier.issue4
dc.identifier.scopus2-s2.0-85211813923
dc.identifier.scopusqualityQ3
dc.identifier.startpage1535
dc.identifier.trdizinid1288706
dc.identifier.urihttps://doi.org/10.18596/jotcsa.1492945
dc.identifier.urihttps://hdl.handle.net/20.500.12428/13060
dc.identifier.volume11
dc.indekslendigikaynakScopus
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.publisherTurkish Chemical Society
dc.relation.ispartofJournal of the Turkish Chemical Society, Section A: Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_Scopus_20250125
dc.subject1-methylcyclopropene (1-MCP)
dc.subjectAl-doped graphene
dc.subjectDensity functional theory
dc.subjectEthylene
dc.subjectGas sensor
dc.titleAdsorption of Ethylene and 1-methylcyclopropene (1-MCP) on Al-doped Graphene Structure: A DFT Study for Gas Sensing Application
dc.typeArticle

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