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Theoretical analysi...
Theoretical analysis of doped graphene as cathode catalyst in Li-O-2 and Na-O-2 batteries - the impact of the computational scheme
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- Novcic, Katarina A. (författare)
- Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.
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- Dobrota, Ana S. (författare)
- Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.
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- Petkovic, Milena (författare)
- Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.
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- Johansson, Börje (författare)
- Uppsala universitet,KTH,Materialvetenskap,Uppsala Univ, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden.;Humboldt Univ, Phys Dept, Zum Grossen Windkanal 6, D-12489 Berlin, Germany.,Materialteori,KTH Royal Inst Technol, Sch Ind Engn & Management, Dept Mat Sci & Engn, Brinellvagen 23, S-10044 Stockholm, Sweden.;Humboldt Univ, Phys Dept, Zum Grossen Windkanal 6, D-12489 Berlin, Germany.
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- Skorodumova, Natalia (författare)
- Uppsala universitet,KTH,Materialvetenskap,Uppsala Univ, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden.,Materialteori,KTH Royal Inst Technol, Sch Ind Engn & Management, Dept Mat Sci & Engn, Brinellvagen, S-10044 Stockholm, Sweden
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- Mentus, Slavko V. (författare)
- Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.;Serbian Acad Arts & Sci, Knez Mihajlova 35, Belgrade 11000, Serbia.
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- Pašti, Igor (författare)
- KTH,Materialvetenskap,Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.;KTH Royal Inst Technol, Sch Ind Engn & Management, Dept Mat Sci & Engn, Brinellvagen 23, S-10044 Stockholm, Sweden.
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Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia Materialvetenskap (creator_code:org_t)
- Elsevier BV, 2020
- 2020
- Engelska.
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Ingår i: Electrochimica Acta. - : Elsevier BV. - 0013-4686 .- 1873-3859. ; 354
- Relaterad länk:
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http://arxiv.org/pdf...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- Understanding the reactions in M-O-2 cells (M = Li or Na) is of great importance for further advancement of this promising technology. Computational modelling can be helpful along this way, but an adequate approach is needed to model such complex systems. We propose a new scheme for modelling processes in M-O-2 cells, where reference energies are obtained from high-level theory, CCSD(T), while the interactions of reaction intermediates with catalyst surfaces are extracted from computationally less expensive DFT. The approach is demonstrated for the case of graphene-based surfaces as model catalysts in Li-O-2 and Na-O-2 cells using the minimum viable mechanism. B-doped graphene was identified as the best catalyst amongst considered surfaces, while pristine graphene performs poorly. Moreover, we show that the inclusion of dispersion corrections for DFT has a significant impact on calculated discharge and charge potentials and suggests that long-range dispersion interactions should always be considered when graphene-based materials are modelled as electrocatalysts. Finally, we offer general guidelines for designing new ORR catalysts for M-O-2 cells in terms of the optimization of the interactions of catalyst surface with reaction intermediates.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Annan kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Other Chemistry Topics (hsv//eng)
Nyckelord
- Graphene
- Doped graphene
- Metal-air batteries
- Oxygen reduction reaction
- Modelling
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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