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Density Functional ...
Density Functional Theory Analysis of the Impact of Boron Concentration and Surface Oxidation in Boron-Doped Graphene for Sodium and Aluminum Storage
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- Ritopečki, Milica S. (författare)
- Faculty of Physical Chemistry, University of Belgrade, Studentski Trg 12-16, Belgrade, 11158, Serbia
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- Skorodumova, Natalia V. (författare)
- KTH,Luleå tekniska universitet,Materialvetenskap,Department of Materials Science and Engineering, School of Industrial Engineering and Management, KTH—Royal Institute of Technology, Brinellvägen 23, 10044 Stockholm, Sweden,Strukturer,Applied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, Luleå, 97187, Sweden
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- Dobrota, Ana S. (författare)
- Faculty of Physical Chemistry, University of Belgrade, Studentski Trg 12-16, Belgrade, 11158, Serbia
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- Pašti, Igor A. (författare)
- Faculty of Physical Chemistry, University of Belgrade, Studentski Trg 12-16, Belgrade, 11158, Serbia
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(creator_code:org_t)
- MDPI, 2023
- 2023
- Engelska.
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Ingår i: C - Journal of Carbon Research. - : MDPI. - 2311-5629. ; 9:4
- Relaterad länk:
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https://doi.org/10.3...
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https://ltu.diva-por... (primary) (Raw object)
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- Graphene is thought to be a promising material for many applications. However, pristine graphene is not suitable for most electrochemical devices, where defect engineering is crucial for its performance. We demonstrate how the boron doping of graphene can alter its reactivity, electrical conductivity and potential application for sodium and aluminum storage, with an emphasis on novel metal-ion batteries. Using Density Functional Theory calculations, we investigate both the influence of boron concentration and the oxidation of the material on the mentioned properties. It is demonstrated that the presence of boron in graphene increases its reactivity towards atomic hydrogen and oxygen-containing species; in other words, it makes B-doped graphene more prone to oxidation. Additionally, the presence of these surface functional groups significantly alters the type and strength of the interaction of Na and Al with the given materials. Boron-doping and the oxidation of graphene is found to increase the Na storage capacity of graphene by a factor of up to four, and the calculated sodiation potentials indicate the possibility of using these materials as electrode materials in high-voltage Na-ion batteries.
Ämnesord
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- boron-doped graphene
- graphene
- metal-ion batteries
- oxidation
- reactivity
- Applied Physics
- Tillämpad fysik
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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