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dc.contributor.authorMahmoodinia, Mehdi
dc.contributor.authorTrinh, Thuat
dc.contributor.authorÅstrand, Per-Olof
dc.contributor.authorTran, Quang Khanh
dc.date.accessioned2017-11-02T07:37:56Z
dc.date.available2017-11-02T07:37:56Z
dc.date.created2017-10-30T15:06:15Z
dc.date.issued2017
dc.identifier.citationPhysical Chemistry, Chemical Physics - PCCP. 2017, 19 28596-28603.nb_NO
dc.identifier.issn1463-9076
dc.identifier.urihttp://hdl.handle.net/11250/2463573
dc.description.abstractCatalytic decomposition of ethylene glycol on the Pt13 cluster was studied as a model system for hydrogen production from a lignocellulosic material. Ethylene glycol was chosen as a starting material because of two reasons, it is the smallest oxygenate with a 1 : 1 carbon to oxygen ratio and it contains the C–H, O–H, C–C, and C–O bonds also present in biomass. Density functional theory calculations were employed for predictions of reaction pathways for C–H, O–H, C–C and C–O cleavages, and Brønsted–Evans–Polanyi relationships were established between the final state and the transition state for all mechanisms. The results show that Pt13 catalyzes the cleavage reactions of ethylene glycol more favourably than a Pt surface. The flexibility of Pt13 clusters during the reactions is the key factor in reducing the activation barrier. Overall, the results demonstrate that ethylene glycol and thus biomass can be efficiently converted into hydrogen using platinum nanoclusters as catalysts.nb_NO
dc.language.isoengnb_NO
dc.publisherRoyal Society of Chemistrynb_NO
dc.titleGeometrical flexibility of platinum nanoclusters: impacts on catalytic decomposition of ethylene glycolnb_NO
dc.typeJournal articlenb_NO
dc.typePeer reviewednb_NO
dc.description.versionacceptedVersionnb_NO
dc.source.pagenumber28596-28603nb_NO
dc.source.volume19nb_NO
dc.source.journalPhysical Chemistry, Chemical Physics - PCCPnb_NO
dc.identifier.doi10.1039/C7CP04485B
dc.identifier.cristin1509001
dc.relation.projectNorges forskningsråd: 209337nb_NO
dc.relation.projectNotur/NorStore: nn2920knb_NO
dc.description.localcode© The Royal Society of Chemistry 2017. This is the authors accepted and refereed manuscript to the article. Locked until 29.9.2018 due to copyright restrictions.nb_NO
cristin.unitcode194,66,25,0
cristin.unitcode194,64,91,0
cristin.unitcode194,64,25,0
cristin.unitnameInstitutt for kjemi
cristin.unitnameInstitutt for bygg- og miljøteknikk
cristin.unitnameInstitutt for energi- og prosessteknikk
cristin.ispublishedtrue
cristin.fulltextpreprint
cristin.qualitycode2


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