The catalytic effect of the Au(111) and Pt(111) surfaces to the sodium borohydride hydrolysis reaction mechanism: A DFT study

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dc.contributor.authorGenç, Ali Emre
dc.contributor.authorAkça, Adem
dc.contributor.authorKutlu, Bülent
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:29:54Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:29:54Z
dc.date.issued2018
dc.departmentSabire Yazıcı Fen-Edebiyat Fakültesi
dc.description.abstractIn this research, hydrolysis mechanism of sodium borohydride (NaBH4) have been studied theoretically on Au (111) and Pt (111) noble metal surfaces by periodic density functional theory calculations. Elementary reaction steps have been generated based on study of borohydride oxidation. Reaction intermediates which have plethora of hydroxyl (OH center dot) radical(s) have been produced by decomposition of water molecule(s). In order to investigate surface effect, we have followed two different routes. The first route is that the atomic and molecular structures in the reaction steps have been optimized in 3-d box without a catalyst. At second one, they were interacted with the Au (111) and Pt (111) surfaces to compare relative behavior with reference to the non-catalytic medium. The relative energy diagrams were produced by relative energy differences which is useful to generate energy landscape using required/released energies in order to pursue the reaction. Three main peaks that means considerable energy changes have been observed to proceed the reaction in the non-catalytic medium. Then, changes in the energy differences depending on surfaces have been discussed. Although acquired relative energies are not within chemical accuracy, they are very successful to show the affect of the OH radical concentration to the potential energy diagram. Pt (111) surface have been found more reactive than Au (111) surface for Sodium Borohydride Hydrolysis reaction, as it is obviously coherent with the literature.
dc.identifier.doi10.1016/j.ijhydene.2018.06.026
dc.identifier.endpage14359en_US
dc.identifier.issn0360-3199
dc.identifier.issn1879-3487
dc.identifier.issue31en_US
dc.identifier.scopusqualityQ1
dc.identifier.startpage14347en_US
dc.identifier.urihttps://doi.org/10.1016/j.ijhydene.2018.06.026
dc.identifier.urihttps://hdl.handle.net/20.500.12451/6220
dc.identifier.volume43en_US
dc.identifier.wosWOS:000441493800027
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.subjectSodium Borohydride Hydrolysis
dc.subjectAu(111) Surface
dc.subjectPt(111) Surface
dc.subjectPH Effect
dc.subjectDFT Calculations
dc.subjectPW91 Functional
dc.titleThe catalytic effect of the Au(111) and Pt(111) surfaces to the sodium borohydride hydrolysis reaction mechanism: A DFT study
dc.typeArticle

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