Density functional theory based analyses of beryllium oxide fullerene assisted adsorptions of ammonia, phosphine, and arsine toxic gases towards sensing and removal prospective applications

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dc.authoridHsu, Chou-Yi/0000-0001-7105-1161
dc.authoridSaadh, Mohamed/0000-0002-5701-4900
dc.contributor.authorHsu, C. Y.
dc.contributor.authorSaadh, M. J.
dc.contributor.authorTaki, A. G.
dc.contributor.authorMohammed, S. K.
dc.contributor.authorBahair, H.
dc.contributor.authorAdthab, A. H.
dc.contributor.authorAbduvalieva, D.
dc.date.accessioned2025-03-17T12:27:24Z
dc.date.available2025-03-17T12:27:24Z
dc.date.issued2024
dc.departmentTarsus Üniversitesi
dc.description.abstractThe gas sensing and removal prospective was investigated in the current work to analyze a beryllium oxide (BeO) fullerene for the adsorptions of ammonia (NH3), phosphine (PH3), and arsine (AsH3) toxic gases along with applications density functional theory (DFT) calculations. The optimization of models yielded the formations of interacting BeO-NH3, BeO-PH3, and BeO-AsH3 complexes with the adsorption strengths of -25.96, -8.75, -29.09 kcal/mol, respectively. The models were analyzed further based on the nature of interactions, in which the beryllium atom showed a significant role of the existence of interactions through the formation of direct Be... N, Be...P, and Be...As interactions. Analyses of structural features indicated a priority of formation for the BeOAsH3 complex in comparison with the BeO-NH3 and BeO-PH3 complexes. The evaluated electronic features based on the frontier molecular orbitals and transferred charges also indicated a differential diagnosis of models along with a meaningful sensing activity of BeO for the gas substances. As a consequence, the successful formation of BeO-NH3, BeO-PH3, and BeO-AsH3 complexes and their featured properties were found useful for approaching the sensing and removal prospective applications.
dc.description.sponsorshipKing Saud University, Riyadh, Saudi Arabia [RSPD2024R986]
dc.description.sponsorshipThe authors would like to extend their sincere appreciation to the Researchers Supporting Project Number (RSPD2024R986) , King Saud University, Riyadh, Saudi Arabia.
dc.identifier.doi10.1016/j.colsurfa.2024.133939
dc.identifier.issn0927-7757
dc.identifier.issn1873-4359
dc.identifier.scopus2-s2.0-85190299126
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.colsurfa.2024.133939
dc.identifier.urihttps://hdl.handle.net/20.500.13099/2217
dc.identifier.volume692
dc.identifier.wosWOS:001286868300001
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.subjectFullerene
dc.subjectInteraction
dc.subjectNanostructure
dc.subjectToxic gas
dc.titleDensity functional theory based analyses of beryllium oxide fullerene assisted adsorptions of ammonia, phosphine, and arsine toxic gases towards sensing and removal prospective applications
dc.typeArticle

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