Sensing the formaldehyde pollutant by an enhanced BNC18 fullerene: DFT outlook

Basit Öğe Kaydı
dc.authoridMirzaei, M/0009-0004-4915-9482
dc.authoridToiserkani, Farzad/0009-0006-5752-8510
dc.authoridyassin khudair, yasser/0009-0004-5134-752X
dc.contributor.authorDa'i, M.
dc.contributor.authorMirzaei, M.
dc.contributor.authorToiserkani, F.
dc.contributor.authorMohealdeen, S. M.
dc.contributor.authorYasin, Y.
dc.contributor.authorSalem-Bekhit, M. M.
dc.contributor.authorAkhavan-Sigari, R.
dc.date.accessioned2025-03-17T12:27:25Z
dc.date.available2025-03-17T12:27:25Z
dc.date.issued2023
dc.departmentTarsus Üniversitesi
dc.description.abstractAn enhanced boron nitrogen decorated carbon fullerene with the formula BNC18 (BNC) was investigated for sensing the formaldehyde (FMA) pollutant. Density functional theory (DFT) calculations were performed to optimize the pure C fullerene and the BNC one to prepare a comparative study of facile detection of FMA substance through the formation of FMA@C and FMA@BNC complexes. The details of complexes were re recognized by the additional quantum theory of atoms in molecule (QTAIM) analyses, in which the formations of both of FMA@C and FMA@BNC were confirmed. However, the BN-decoration enhancement provided a better interacting surface for the BNC fullerene towards the FMA substance in comparison with the pure C fullerene. Moreover, the electronic molecular orbitals features indicated a significant sensing function for the BNC model by improving the semiconductivity for recognizing the adsorbed substance. In this regard, the BNC fullerene was found suitable for successfully approaching two terms of recovery time and conductance rate for sensing the FMA pollutant.
dc.description.sponsorshipKing Saud University, Riyadh, Saudi Arabia [RSPD2023R986]
dc.description.sponsorshipThe authors would like to extend their sincere appreciation to the Researchers Supporting Project Number (RSPD2023R986) , King Saud University, Riyadh, Saudi Arabia.
dc.identifier.doi10.1016/j.chphi.2023.100306
dc.identifier.issn2667-0224
dc.identifier.scopus2-s2.0-85171350035
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.chphi.2023.100306
dc.identifier.urihttps://hdl.handle.net/20.500.13099/2233
dc.identifier.volume7
dc.identifier.wosWOS:001081007900001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofChemical Physics Impact
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250316
dc.subjectChemical pollutant
dc.subjectDetection
dc.subjectFullerene
dc.subjectInteraction
dc.subjectSurface decoration
dc.titleSensing the formaldehyde pollutant by an enhanced BNC18 fullerene: DFT outlook
dc.typeArticle

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu

We collect and process your personal information for the following purposes: Authentication, Preferences, Acknowledgement and Statistics.
To learn more, please read our privacy policy.

Customize