A computational study of two hexitol borates as corrosion inhibitors for steel

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dc.authorid0000-0001-9310-5407en_US
dc.contributor.authorGece, Ender Gökhan
dc.contributor.authorBilgic, S.
dc.date.accessioned2021-03-20T20:14:05Z
dc.date.available2021-03-20T20:14:05Z
dc.date.issued2017
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Bölümüen_US
dc.description.abstractHerein we investigated computationally the inhibition characteristics of sodium sorbitol borate and sodium mannitol borate on steel corrosion in aqueous media using density functional theory (DFT). To further our understanding of the role of energetic parameters on inhibition by these compounds, quantum chemical parameters such as the highest occupied molecular orbital energy (E-HOMO), the lowest unoccupied molecular orbital energy (E-LUMO), and energy gap (Delta E) have been calculated at the B3LYP/6-311++G(d,p) basis set. The results of theoretical calculations confirm the experimental findings on the superiority of sodium sorbitol borate to protect the corrosion of steel in aqueous media compared to sodium mannitol borate.en_US
dc.identifier.doi10.17675/2305-6894-2017-6-4-7
dc.identifier.endpage484en_US
dc.identifier.issn2305-6894
dc.identifier.issue4en_US
dc.identifier.scopus2-s2.0-85037052526
dc.identifier.scopusqualityQ2
dc.identifier.startpage476en_US
dc.identifier.urihttp://doi.org/10.17675/2305-6894-2017-6-4-7
dc.identifier.urihttps://hdl.handle.net/20.500.12885/993
dc.identifier.volume6en_US
dc.identifier.wosWOS:000425162400007
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorGece, Ender Gökhan
dc.language.isoenen_US
dc.publisherVserossiiskaya Assotsiatsiya Korrozionistoven_US
dc.relation.ispartofInternational Journal Of Corrosion And Scale Inhibitionen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectcorrosionen_US
dc.subjectinhibitoren_US
dc.subjectsteelen_US
dc.subjectsodium sorbitol borateen_US
dc.subjectsodium mannitol borateen_US
dc.subjectdensity functional theoryen_US
dc.titleA computational study of two hexitol borates as corrosion inhibitors for steel
dc.typeArticle

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