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DC Field | Value | Language |
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dc.citation.endPage | 5872 | - |
dc.citation.number | 13 | - |
dc.citation.startPage | 5863 | - |
dc.citation.title | JOURNAL OF PHYSICAL CHEMISTRY C | - |
dc.citation.volume | 126 | - |
dc.contributor.author | Pham, Nguyet N. T. | - |
dc.contributor.author | Kim, Kwang Ho | - |
dc.contributor.author | Han, Byungchan | - |
dc.contributor.author | Lee, Seung Geol | - |
dc.date.accessioned | 2024-03-19T14:05:12Z | - |
dc.date.available | 2024-03-19T14:05:12Z | - |
dc.date.created | 2024-03-19 | - |
dc.date.issued | 2022-04 | - |
dc.description.abstract | Density functional theory was used to investigatethe electrocatalytic activity of graphitic, edge, and in-plane defectsin pyridinic-N doped on single-layer graphene (SLG) and bilayergraphene (BLG) for the oxygen reduction reaction (ORR) inalkaline media. The N-doped BLG exhibited better ORR activitythan the N-doped SLG. Graphitic-N-doped multilayer graphenepromoted the 4e-associative ORR mechanism, where OOH*formation was the rate-determining step. The intermediate speciesof the ORR (OOH*,O*, and OH*) were more strongly bound tothe N-doped Bernal BLG structures than to N-doped SLG becauseof the interlayer covalent pi-pi bonding between the graphenelayers in the former. Bernal stacking of the BLG can improve thestability and ORR activity of graphitic, edge, and in-plane N-defects, where the rate-determining step of the ORR is the same as that in the N-doped graphene monolayer. The overpotential ofthe BLG with pyridinic-N doped on the edge was 0.570 V, which is nearly identical to that of Pt(111) in alkaline sodium. Therefore,the edge pyridinic-N-doped Bernal BLG may be a promising electrocatalyst for the ORR in polymer electrolyte membrane fuel cells. | - |
dc.identifier.bibliographicCitation | JOURNAL OF PHYSICAL CHEMISTRY C, v.126, no.13, pp.5863 - 5872 | - |
dc.identifier.doi | 10.1021/acs.jpcc.1c09657 | - |
dc.identifier.issn | 1932-7447 | - |
dc.identifier.scopusid | 2-s2.0-85125931181 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/81680 | - |
dc.identifier.wosid | 000786685900006 | - |
dc.language | 영어 | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | Theoretical Investigation of the Active Sites in N-Doped Graphene Bilayer for the Oxygen Reduction Reaction in Alkaline Media in PEMFCs | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary | - |
dc.relation.journalResearchArea | Chemistry; Science & Technology - Other Topics; Materials Science | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | TOTAL-ENERGY CALCULATIONS | - |
dc.subject.keywordPlus | NITROGEN FUNCTIONALITIES | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE | - |
dc.subject.keywordPlus | MAGNETIC-PROPERTIES | - |
dc.subject.keywordPlus | REACTION-MECHANISM | - |
dc.subject.keywordPlus | CATHODE CATALYST | - |
dc.subject.keywordPlus | ANODE MATERIALS | - |
dc.subject.keywordPlus | QUANTUM DOTS | - |
dc.subject.keywordPlus | CARBON | - |
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