Molecular dynamics approach to efficient hydrogen generation process of Co-B catalysts decorating lanthanides (La, Ce, Pr, Nd) supported by flat-sheet and twisted ThMoB4-type graphene from NaBH4 hydrolysis: Insights from non-self-consistent GFN1-xTB method

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dc.authoridkarabulut, ezman/0000-0003-4806-8576
dc.contributor.authorCelik, Fatih Ahmet
dc.contributor.authorKarabulut, Ezman
dc.contributor.authorOnat, Erhan
dc.contributor.authorIzgi, Mehmet Sait
dc.contributor.authorYilmaz, Mucahit
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 promoter role on highly efficient hydrogen generation productivity and H-2 formation mechanisms of Co-B-X catalysts modified by rare earths (X = La, Ce, Pr, Nd) supported by flat-sheet and twisted ThMoB4-type graphene from sodium borohydride (NaBH4) hydrolysis was investigated using molecular dynamics (MD) method based on non-self-consistent tight binding GFN1-xTB Method. The twisted ThMoB4-type graphene layer was constructed by adsorbing of ethylene carbonate (EC) molecule on armchair site of graphene surface with applying of geometric optimization process. The addition of Nd to CoB exhibited to higher H-2 release compared to other CoB containing lanthanides (La, Ce and Pr) both flat-sheet and twisted ThMoB4-type graphene. While the number of H-2 for Co-B-Nd is 14, the H-2 amount is only 8 for Co-B-Ce supported flat-sheet graphene at the end of simulation time. Also, the placing of twisted graphene instead of flat-sheet in the catalytic complex led to about 36 % increase in H-2 number for Co-B-Nd. The computational results revealed that the availability of the active sites, such as basicity of catalytic environment related to OH and H species and the mobility of Co atom, played an important role for catalytic activity and performance for H-2 production. This work can provide new insight for experimental studies of Co-B-X (X = La, Ce, Pr, Nd) catalysts for hydrogen production in atomic-level and the creation of new hydrogen energy applications and facilitates for H-2 generation efficiency.
dc.identifier.doi10.1016/j.diamond.2024.111632
dc.identifier.issn0925-9635
dc.identifier.issn1879-0062
dc.identifier.scopus2-s2.0-85205290434
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.diamond.2024.111632
dc.identifier.urihttps://hdl.handle.net/20.500.12604/6465
dc.identifier.volume149
dc.identifier.wosWOS:001330826800001
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.subjectCo-B-catalysts with lanthanides
dc.subjectH2 generation
dc.subjectTwisted ThMoB4-type graphene
dc.subjectMolecular dynamics
dc.subjectNon-self-consistent GFN1-xTB method
dc.titleMolecular dynamics approach to efficient hydrogen generation process of Co-B catalysts decorating lanthanides (La, Ce, Pr, Nd) supported by flat-sheet and twisted ThMoB4-type graphene from NaBH4 hydrolysis: Insights from non-self-consistent GFN1-xTB method
dc.typeArticle

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