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dc.contributor.authorTamarany, Rizcky-
dc.contributor.authorShin, Dong Yun-
dc.contributor.authorKang, Sukho-
dc.contributor.authorJeong, Hyangsoo-
dc.contributor.authorKim, Joohoon-
dc.contributor.authorKim, Jun-
dc.contributor.authorYoon, Chang Won-
dc.contributor.authorLim, Dong-Hee-
dc.date.accessioned2024-01-19T14:33:33Z-
dc.date.available2024-01-19T14:33:33Z-
dc.date.created2021-09-05-
dc.date.issued2021-05-21-
dc.identifier.issn1463-9076-
dc.identifier.urihttps://pubs.kist.re.kr/handle/201004/116982-
dc.description.abstractBimetallic Pd1Nix alloys supported on nitrogen-doped carbon (Pd1Nix/N-C, x = 0.37, 1.3 and 3.6) exhibit higher activities than Pd/N-C towards dehydrogenation of formic acid (HCO2H, FA). Density functional theory (DFT) calculations provided electronic and atomic structures, energetics and reaction pathways on Pd(111) and Pd1Nix(111) surfaces of different Pd/Ni compositions. A density of states (DOS) analysis disclosed the electronic interactions between Pd and Ni revealing novel active sites for FA dehydrogenation. Theoretical analysis of FA dehydrogenation on Pd1Nix(111) (x = 0.33, 1 and 3) shows that the Pd1Ni1(111) surface provides optimum H-2-release efficiency via a favorable 'HCOO pathway', in which a hydrogen atom and one of the two oxygen atoms of FA interact directly with surface Ni atoms producing adsorbed CO2 and H-2. The enhanced efficiency is also attributed to the blocking of an unfavorable 'COOH pathway' through which a C-O bond is broken and side products of CO and H2O are generated.-
dc.languageEnglish-
dc.publisherROYAL SOC CHEMISTRY-
dc.titleFormic acid dehydrogenation over PdNi alloys supported on N-doped carbon: synergistic effect of Pd-Ni alloying on hydrogen release-
dc.typeArticle-
dc.identifier.doi10.1039/d1cp00236h-
dc.description.journalClass1-
dc.identifier.bibliographicCitationPHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.23, no.19, pp.11515 - 11527-
dc.citation.titlePHYSICAL CHEMISTRY CHEMICAL PHYSICS-
dc.citation.volume23-
dc.citation.number19-
dc.citation.startPage11515-
dc.citation.endPage11527-
dc.description.journalRegisteredClassscie-
dc.description.journalRegisteredClassscopus-
dc.identifier.wosid000648025800001-
dc.identifier.scopusid2-s2.0-85106731217-
dc.relation.journalWebOfScienceCategoryChemistry, Physical-
dc.relation.journalWebOfScienceCategoryPhysics, Atomic, Molecular & Chemical-
dc.relation.journalResearchAreaChemistry-
dc.relation.journalResearchAreaPhysics-
dc.type.docTypeArticle-
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KIST Article > 2021
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