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Unraveling the formation mechanism of graphitic nitrogen-doping in thermally treated graphene with ammonia
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
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2016 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 6, 23495Article in journal (Refereed) PublishedText
Abstract [en]

Nitrogen-doped graphene (N-graphene) has attractive properties that has been widely studied over the years. However, its possible formation process still remains unclear. Here, we propose a highly feasible formation mechanism of the graphitic-N doing in thermally treated graphene with ammonia by performing ab initio molecular dynamic simulations at experimental conditions. Results show that among the commonly native point defects in graphene, only the single vacancy 5-9 and divacancy 555-777 have the desirable electronic structures to trap N-containing groups and to mediate the subsequent dehydrogenation processes. The local structure of the defective graphene in combining with the thermodynamic and kinetic effect plays a crucial role in dominating the complex atomic rearrangement to form graphitic-N which heals the corresponding defect perfectly. The importance of the symmetry, the localized force field, the interaction of multiple trapped N-containing groups, as well as the catalytic effect of the temporarily formed bridge-N are emphasized, and the predicted doping configuration agrees well with the experimental observation. Hence, the revealed mechanism will be helpful for realizing the targeted synthesis of N-graphene with reduced defects and desired properties.

Place, publisher, year, edition, pages
Nature Publishing Group, 2016. Vol. 6, 23495
Keyword [en]
Oxygen Reduction Reaction, Doped Graphene, Carbon Materials, Active-Sites, Transformation, Nanoribbons, Energetics, Nanotubes, Storage, Oxide
National Category
Organic Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-185355DOI: 10.1038/srep23495ISI: 000372573900001PubMedID: 27002190ScopusID: 2-s2.0-84961584005OAI: oai:DiVA.org:kth-185355DiVA: diva2:921467
Funder
Göran Gustafsson Foundation for Research in Natural Sciences and MedicineSwedish Research Council
Note

QC 20160420

Available from: 2016-04-20 Created: 2016-04-18 Last updated: 2016-04-20Bibliographically approved

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