Hydrogen production mechanism and catalytic productivity of Ni-X@g-C3N4 (X = precious and non-precious promoter metals) catalysts from KBH4 hydrolysis under stress loading and atmospheric pressure: Experimental analysis and molecular dynamics approach

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dc.authoridkarabulut, ezman/0000-0003-4806-8576
dc.contributor.authorCelik, Fatih Ahmet
dc.contributor.authorAygun, Murat
dc.contributor.authorKarabulut, Ezman
dc.contributor.authorOnat, Erhan
dc.contributor.authorIzgi, Mehmet Sait
dc.contributor.authorYilmaz, Muecahit
dc.contributor.authorAyguen, Zeynep
dc.date.accessioned2024-12-24T19:27:01Z
dc.date.available2024-12-24T19:27:01Z
dc.date.issued2024
dc.departmentSiirt Üniversitesi
dc.description.abstractIn this study, the pressure effect of Ni-based catalysts added a second promoter metal to increase of catalyst performance supported a graphite carbon nitride (g-C3N4) monolayer on hydrogen release mechanisms from potassium boron hydride (KBH4) hydrolysis was investigated using molecular dynamics (MD) method based on tight-binding density functional theory (DFT). The use of the various promoters, such as transition metals (X = Cu, Ta and W) and noble metals (X = Pd, Pt and Rh) with applying a high external pressure was investigated to understand the role on catalytic performance of the Ni-based catalysts under stress loading. The g-C3N4 monolayer doped with Ni-X nano-catalysts was used for efficient H-2 release from KBH4 hydrolysis. The computational results show that the number of H-2 shows more increment with MD time for NiW and NiRh catalysts than other NiTa and NiCu (transition metals) and NiPd and NiPt (noble metals) under 0 GPa pressure. On the other hand, a notable increase in H-2 amount is seen only NiCu and NiRh catalysts under 50 GPa. Also, the mechanism of the H-2 production reaction from KBH4 hydrolysis of g-C3N4 doped NiCo catalysts was clarified. High-performance cost metal catalysts such as NiCo was investigated as both experimentally and modeling under atmospheric pressure to enhance its commercial application value. Some experimental applications and analyzes were also performed to measure the accuracy of the modeling for the relevant molecular groups in the system.
dc.identifier.doi10.1016/j.diamond.2024.111582
dc.identifier.issn0925-9635
dc.identifier.issn1879-0062
dc.identifier.scopus2-s2.0-85203549970
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.diamond.2024.111582
dc.identifier.urihttps://hdl.handle.net/20.500.12604/6464
dc.identifier.volume149
dc.identifier.wosWOS:001314563600001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Sa
dc.relation.ispartofDiamond and Related Materials
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subjectNickel-based catalyst
dc.subjectPromoter role
dc.subjectPotassium borohydride
dc.subjectMolecular dynamics
dc.subjectDFT
dc.subjectG-C2N4
dc.titleHydrogen production mechanism and catalytic productivity of Ni-X@g-C3N4 (X = precious and non-precious promoter metals) catalysts from KBH4 hydrolysis under stress loading and atmospheric pressure: Experimental analysis and molecular dynamics approach
dc.typeArticle

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