Assessing BeO, MgO, and CaO nanocages for a facile detection of hazardous phosgene oxime along with DFT calculations

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dc.authoridMirzaei, M/0009-0004-4915-9482
dc.authoridAbdullaev, Sherzod/0000-0002-2454-6708
dc.contributor.authorSaadh, M. J.
dc.contributor.authorMirzaei, M.
dc.contributor.authorAbdullaev, S.
dc.contributor.authorPecho, R. D. Cosme
dc.contributor.authorHarismah, K.
dc.contributor.authorSalem-Bekhit, M. M.
dc.contributor.authorAkhavan-Sigari, R.
dc.date.accessioned2025-03-17T12:27:24Z
dc.date.available2025-03-17T12:27:24Z
dc.date.issued2023
dc.departmentTarsus Üniversitesi
dc.description.abstractThe current density functional theory (DFT) work was done for assessing beryllium oxide, magnesium oxide, and calcium oxide nanocages; assigned by BeO, MgO, and CaO, for a facile detection of hazardous phosgene oxime (CX) substance in order to approach novel materials developments for the hazardous substances detections. The results indicated meaningful formations of the complexes in an adsorption strength order; CX@BeO < CX@MgO < CX@CaO, resulting a suitable recovery time. Further conductance rate analyses were done to see the features of detection processes, in which measuring the molecular orbitals variations indicated the detectable formation of complexes. The values of energy gap could stand for managing the detection processes. Additionally, analyzing the impacts of watery and oily environments showed the suitability of watery medium for reaching a better stability of models in comparison with the oily medium.
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.colsurfa.2023.132526
dc.identifier.issn0927-7757
dc.identifier.issn1873-4359
dc.identifier.scopus2-s2.0-85173612834
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.colsurfa.2023.132526
dc.identifier.urihttps://hdl.handle.net/20.500.13099/2218
dc.identifier.volume679
dc.identifier.wosWOS:001096382900001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofColloids and Surfaces A-Physicochemical and Engineering Aspects
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250316
dc.subjectAdsorption
dc.subjectFiltration
dc.subjectInteraction
dc.subjectSeparation
dc.subjectSensor
dc.titleAssessing BeO, MgO, and CaO nanocages for a facile detection of hazardous phosgene oxime along with DFT calculations
dc.typeArticle

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