ArticleScientific reports2016
Unraveling the formation mechanism of graphitic nitrogen-doping in thermally treated graphene with ammonia.
Article in Scientific reports, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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Who cites it
20 citing papers in PubMed.
- A Critical Review to Avoid Common Misinterpretations in Characterizing Graphene Oxide.Chemical reviews · 2026Review
- Plasma power effect on oxygen reduction reactivity of copper/nitrogen-doped graphene core-shell prepared via plasma solution.Scientific reports · 2025Article
- Magnetic Properties of Nitrogen-Doped Graphene Induced by Dopant Configurations.Nanomaterials (Basel, Switzerland) · 2025Article
- Reactive Molecular Dynamics Study on the Growth Mechanism of Nitrogen-Doped Graphene in an Arc Plasma Environment.Journal of molecular modeling · 2025Article
- Expanding the frontiers of electrocatalysis: advanced theoretical methods for water splitting.Nano convergence · 2025Review
- Review
- Controlled Construction of Cobalt-Doped Carbon Nanofiber-Carbon Nanotubes as a Freestanding Interlayer for Advanced Lithium-Sulfur Batteries.ACS omega · 2023Article
- Paramagnetism in Microwave-Synthesized Metal-Free Nitrogen-Doped Graphene Quantum Dots.Materials (Basel, Switzerland) · 2023Article
- Multiscale Modeling of Epoxy-Based Nanocomposites Reinforced with Functionalized and Non-Functionalized Graphene Nanoplatelets.Polymers · 2021Article
- Article
- Hierarchical Doped Gelatin-Derived Carbon Aerogels: Three Levels of Porosity for Advanced Supercapacitors.Nanomaterials (Basel, Switzerland) · 2020Article
- N-Graphene Nanowalls via Plasma Nitrogen Incorporation and Substitution: The Experimental Evidence.Nano-micro letters · 2020Article
- Atomic- and Molecular-Level Design of Functional Metal-Organic Frameworks (MOFs) and Derivatives for Energy and Environmental Applications.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2019Review
- Preparation and electrochemical performance of nitrogen-enriched activated carbon derived from silkworm pupae waste.RSC advances · 2019Article
- Fire-derived organic matter retains ammonia through covalent bond formation.Nature communications · 2019Article
- Pyridinic-N-Doped Graphene Paper from Perforated Graphene Oxide for Efficient Oxygen Reduction.ACS omega · 2018Article
- Selective modification of aligned carbon nanotubes by NRSC advances · 2018Article
- Influence of defect locations and nitrogen doping configurations on the mechanical properties of armchair graphene nanoribbons.Journal of molecular modeling · 2018Article
- Nitrogen-Rich Polyacrylonitrile-Based Graphitic Carbons for Hydrogen Peroxide Sensing.Sensors (Basel, Switzerland) · 2017Article
- Effects of the nitrogen doping configuration and site on the thermal conductivity of defective armchair graphene nanoribbons.Journal of molecular modeling · 2017Article
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Authors and funding
8 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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.
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