Full metadata record
DC Field | Value | Language |
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dc.contributor.author | Lee, Won Jong | - |
dc.contributor.author | Hwang, Yeon Jin | - |
dc.contributor.author | Kim, Joohoon | - |
dc.contributor.author | Jeong, Hyangsoo | - |
dc.contributor.author | Yoon, Chang Won | - |
dc.date.accessioned | 2024-01-19T20:02:31Z | - |
dc.date.available | 2024-01-19T20:02:31Z | - |
dc.date.created | 2021-09-02 | - |
dc.date.issued | 2019-05-16 | - |
dc.identifier.issn | 1439-4235 | - |
dc.identifier.uri | https://pubs.kist.re.kr/handle/201004/119986 | - |
dc.description.abstract | Formic acid (HCOOH, FA) has long been considered as a promising hydrogen-storage material due to its efficient hydrogen release under mild conditions. In this work, FA decomposes to generate CO2 and H-2 selectively in the presence of aqueous Pd2+ complex solutions at 333K. Pd(NO3)(2) was the most effective in generating H-2 among various Pd2+ complexes explored. Pd2+ complexes were insitu reduced to Pd-0 species by the mixture of FA and sodium formate (SF) during the course of the reaction. Since C-H activation reaction of Pd2+-bound formate is occurred for both Pd2+ reduction and H-2/CO2 gas generation, FA decomposition pathways using several Pd2+ species were explored using density functional theory (DFT) calculations. Rotation of formate bound to Pd2+, -hydride elimination, and subsequent CO2 and H-2 elimination by formic acid were examined, providing different energies for rate determining step depending on the ligand electronics and geometries coordinated to the Pd2+ complexes. Finally, Pd2+ reduction toward Pd-0 pathways were explored computationally either by generated H-2 or reductive elimination of CO2 and H-2 gas. | - |
dc.language | English | - |
dc.publisher | WILEY-V C H VERLAG GMBH | - |
dc.subject | IRON-CATALYZED DEHYDROGENATION | - |
dc.subject | HYDROGEN GENERATION | - |
dc.subject | EFFICIENT CATALYST | - |
dc.subject | CARBON-DIOXIDE | - |
dc.subject | NANOPARTICLES | - |
dc.subject | LIGAND | - |
dc.subject | FUEL | - |
dc.title | Pd2+-Initiated Formic Acid Decomposition: Plausible Pathways for C-H Activation of Formate | - |
dc.type | Article | - |
dc.identifier.doi | 10.1002/cphc.201801088 | - |
dc.description.journalClass | 1 | - |
dc.identifier.bibliographicCitation | CHEMPHYSCHEM, v.20, no.10, pp.1382 - 1391 | - |
dc.citation.title | CHEMPHYSCHEM | - |
dc.citation.volume | 20 | - |
dc.citation.number | 10 | - |
dc.citation.startPage | 1382 | - |
dc.citation.endPage | 1391 | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.identifier.wosid | 000472446600021 | - |
dc.identifier.scopusid | 2-s2.0-85060972082 | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Physics, Atomic, Molecular & Chemical | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Physics | - |
dc.type.docType | Article | - |
dc.subject.keywordPlus | IRON-CATALYZED DEHYDROGENATION | - |
dc.subject.keywordPlus | HYDROGEN GENERATION | - |
dc.subject.keywordPlus | EFFICIENT CATALYST | - |
dc.subject.keywordPlus | CARBON-DIOXIDE | - |
dc.subject.keywordPlus | NANOPARTICLES | - |
dc.subject.keywordPlus | LIGAND | - |
dc.subject.keywordPlus | FUEL | - |
dc.subject.keywordAuthor | decomposition pathway | - |
dc.subject.keywordAuthor | density functional theory | - |
dc.subject.keywordAuthor | formic acid | - |
dc.subject.keywordAuthor | hydrogen storage | - |
dc.subject.keywordAuthor | palladium | - |
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