Computational study on a cobalt-based complex compound with amine ligand in X-doped (X = Co, Ru, Rh) Ca12Al14O33 functional material as an innovative catalyst by NaBH4 hydrolysis for determining hydrogen generation process

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dc.authoridCelik, Fatih Ahmet/0000-0001-7860-5550
dc.authoridkarabulut, ezman/0000-0003-4806-8576
dc.contributor.authorCelik, Fatih Ahmet
dc.contributor.authorKarabulut, Ezman
dc.contributor.authorIzgi, Mehmet Sait
dc.contributor.authorYilmaz, Mucahit
dc.contributor.authorOnat, Erhan
dc.date.accessioned2024-12-24T19:27:18Z
dc.date.available2024-12-24T19:27:18Z
dc.date.issued2024
dc.departmentSiirt Üniversitesi
dc.description.abstractSodium borohydride (NaBH4) has been generally studied as a source of hydrogen (H2) due to its important advantages with the development of support materials and catalysts for H2 release in the energy sector. In this context, we carry out molecular dynamics (MD) simulations by using extended tight-binding (xTB) model Hamiltonian based on density functional theory (DFT) and analyze the Ca12Al14O33 functional material doped X metals (X = Co, Ru, Rh) as a catalyst with [Co(III)(N3)3(C9H8N2)2] as complex compound with amine ligand from NaBH4 hydrolysis for H2 production. The use of a functional material doped by X metals causes to the high rate in H2 production when compared to without functional material doped by X metals. The increase of complex compound with amine ligand facilitates H2 production. Rh on the functional material displays the best catalytic performance compared to Ru and Co to increase the H2 production rate. Also, the increment of temperature has a positive effect on the H2 production rate with functional material doped Co, Ru and Rh metals. Thus, Ca12Al14O33 support material doped with noble metals appears promising as an innovative catalyst for H2 production.
dc.identifier.doi10.1016/j.ijhydene.2024.05.207
dc.identifier.endpage9
dc.identifier.issn0360-3199
dc.identifier.issn1879-3487
dc.identifier.scopus2-s2.0-85194835557
dc.identifier.scopusqualityQ1
dc.identifier.startpage1
dc.identifier.urihttps://doi.org/10.1016/j.ijhydene.2024.05.207
dc.identifier.urihttps://hdl.handle.net/20.500.12604/6591
dc.identifier.volume73
dc.identifier.wosWOS:001255564000001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.relation.ispartofInternational Journal of Hydrogen Energy
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subjectHydrogen generation
dc.subjectHydrolysis
dc.subjectSodium borohydride
dc.subjectFunctional material doped noble metals
dc.subjectComplex compound with amine ligand
dc.titleComputational study on a cobalt-based complex compound with amine ligand in X-doped (X = Co, Ru, Rh) Ca12Al14O33 functional material as an innovative catalyst by NaBH4 hydrolysis for determining hydrogen generation process
dc.typeArticle

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