Full metadata record
DC Field | Value | Language |
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dc.contributor.author | Kwak, Dohyun | - |
dc.contributor.author | Khetan, Abhishek | - |
dc.contributor.author | Noh, Seunghyo | - |
dc.contributor.author | Pitsch, Heinz | - |
dc.contributor.author | Han, Byungchan | - |
dc.date.available | 2017-07-11T06:19:16Z | - |
dc.date.created | 2017-04-10 | - |
dc.date.issued | 2014-09 | - |
dc.identifier.issn | 1867-3880 | - |
dc.identifier.uri | http://hdl.handle.net/20.500.11750/3052 | - |
dc.description.abstract | By using first principles DFT calculations, we reveal oxygen reduction reaction mechanisms in N-doped graphene (N-Gr). Considering both the morphology and the concentration of dopant N atoms in bulk and edge N-Gr forms, we calculate the energies of a large number of N-Gr model systems to cover a wide range of possible N-Gr structures and determine the most stable N-Gr forms. In agreement with experiments, our DFT calculations suggest that doping levels in stable N-Gr forms are limited to less than approximately 30 at.% N, above which the hexagonal graphene framework is broken. The ground state structures of bulk and edge N-Gr forms are found to differ depending on the doping level and poisoning of the edge bonds. Oxygen reduction reaction mechanisms are evaluated by using Gibbs free-energy diagrams with and without water solvation. Our results indicate that N doping significantly alters the catalytic properties of pure graphene and that dilutely doped bulk N-Gr forms are the most active. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. | - |
dc.publisher | Wiley-VCH Verlag | - |
dc.title | First Principles Study of Morphology, Doping Level, and Water Solvation Effects on the Catalytic Mechanism of Nitrogen-Doped Graphene in the Oxygen Reduction Reaction | - |
dc.type | Article | - |
dc.identifier.doi | 10.1002/cctc.201402248 | - |
dc.identifier.scopusid | 2-s2.0-84925642749 | - |
dc.identifier.bibliographicCitation | ChemCatChem, v.6, no.9, pp.2662 - 2670 | - |
dc.subject.keywordAuthor | heterogeneous catalyst | - |
dc.subject.keywordAuthor | density functional calculations | - |
dc.subject.keywordAuthor | edge effects | - |
dc.subject.keywordAuthor | graphene | - |
dc.subject.keywordAuthor | oxygen reduction | - |
dc.subject.keywordPlus | MOLECULAR-DYNAMICS | - |
dc.subject.keywordPlus | O-2 REDUCTION | - |
dc.subject.keywordPlus | CARBON | - |
dc.subject.keywordPlus | STABILITY | - |
dc.subject.keywordPlus | GRAPHITE | - |
dc.subject.keywordPlus | SURFACE | - |
dc.subject.keywordPlus | ORIGIN | - |
dc.citation.endPage | 2670 | - |
dc.citation.number | 9 | - |
dc.citation.startPage | 2662 | - |
dc.citation.title | ChemCatChem | - |
dc.citation.volume | 6 | - |
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