A Density Functional Theory study for adsorption and sensing of 5-Fluo-rouracil on Ni-doped boron nitride nanotube

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dc.authorid0000-0003-1268-5775en_US
dc.authorid0000-0001-6611-4930en_US
dc.authorid0000-0001-6314-3365en_US
dc.contributor.authorYüksel, Numan
dc.contributor.authorKöse, Ahmet
dc.contributor.authorFellah, Mehmet Ferdi
dc.date.accessioned2022-08-05T06:04:13Z
dc.date.available2022-08-05T06:04:13Z
dc.date.issued2021en_US
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümüen_US
dc.description.abstractIn this research, the use of Ni-doped (8,0) boron nitride nanotube (Ni-BNNT) as both a sensor and an adsorbent for 5-Fluorouracil (5-FU) molecule was investigated by Density Functional Theory (DFT) method. The B3LYP method with 6-31G(d,p) basis set have been utilized. Six different adsorption configurations have been studied theoretically. After 5-FU adsorption on Ni-BNNT, the adsorption energy values were calculated as negative values in all configurations. Adsorption energy (Delta E) value and adsorption enthalpy (Delta H) value reached 0.75 eV and -0.78 eV values, respectively. Moreover, Gibbs free energy changes were computed to be negative values in all configurations and thus it was determined that the process could occur spontaneously. Charge transfer occurred between all configurations of Ni-BNNT and the 5-FU molecule. The HOMO-LUMO gap decreased in the NiN-BNNT (Ni-doped instead of N) structure, while it increased in the Ni-B-BNNT (Ni-doped instead of B) structure. The Ni-BNNT structure assistances from a recovery time as a sensor for 5-FU drug molecule. Moreover, the workfunction change occurred somewhat in all configurations, but it was calculated that there was more change (16.22%) in the NiN-O1-BNNT configuration. In addition, solvent (water) effect was also examined. Consequently, Ni-doped (8,0) BNNT structure can be used as both a sensor and an adsorbent for 5-FU molecule at room temperature.en_US
dc.identifier.doi10.1016/j.mssp.2021.106183en_US
dc.identifier.issn1369-8001
dc.identifier.issn1873-4081
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12885/2003
dc.identifier.volume137en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.institutionauthorYüksel, Numan
dc.institutionauthorKöse, Ahmet
dc.institutionauthorFellah, Mehmet Ferdi
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofMATERIALS SCIENCE IN SEMICONDUCTOR PROCESSINGen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDFTen_US
dc.subjectBNNTen_US
dc.subject5-Fluorouracilen_US
dc.subjectAdsorptionen_US
dc.subjectSensoren_US
dc.titleA Density Functional Theory study for adsorption and sensing of 5-Fluo-rouracil on Ni-doped boron nitride nanotubeen_US
dc.typeArticleen_US

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