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Altering the reacti...
Altering the reactivity of pristine, N- and P-doped graphene by strain engineering : A DFT view on energy related aspects
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- Dobrota, Ana S. (author)
- Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.
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- Pasti, Igor A. (author)
- Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.
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- Mentus, Slavko, V (author)
- 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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- Johansson, Börje (author)
- Uppsala universitet,KTH,Materialvetenskap,Materialteori,KTH Royal Inst Technol, Sch Ind Engn & Management, Dept Mat Sci & Engn, Brinellvagen, S-10044 Stockholm, Sweden;Humboldt Univ, Phys Dept, Zum Grossen Windkanal 6, D-12489 Berlin, Germany.
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- Skorodumova, Natalia (author)
- Uppsala universitet,KTH,Materialvetenskap,Materialteori,KTH Royal Inst Technol, Sch Ind Engn & Management, Dept Mat Sci & Engn, Brinellvagen, S-10044 Stockholm, Sweden
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Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.;Serbian Acad Arts & Sci, Knez Mihajlova 35, Belgrade 11000, Serbia. (creator_code:org_t)
- ELSEVIER, 2020
- 2020
- English.
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In: Applied Surface Science. - : ELSEVIER. - 0169-4332 .- 1873-5584. ; 514
- Related links:
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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
Subject headings
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- For carbon-based materials, in contrast to metal surfaces, a general relationship between strain and reactivity is not yet established, even though there are literature reports on strained graphene. Knowledge of such relationships would be extremely beneficial for understanding the reactivity of graphene-based surfaces and finding optimisation strategies which would make these materials more suitable for targeted applications. Here we investigate the effects of compressive and tensile strain (up to +/- 5%) on the structure, electronic properties and reactivity of pure, N-doped and P-doped graphene, using DFT calculations. We demonstrate the possibility of tuning the topology of the graphene surface by strain, as well as by the choice of the dopant atom. The reactivity of (doped) strained graphene is probed using H and Na as simple adsorbates of great practical importance. Strain can both enhance and weaken H and Na adsorption on (doped) graphene. In case of Na adsorption, a linear relationship is observed between the Na adsorption energy on P-doped graphene and the phosphorus charge. A linear relationship between the Na adsorption energy on flat graphene surfaces and strain is found. Based on the adsorption energies and electrical conductivity, potentially good candidates for hydrogen storage and sodiumion battery electrodes are discussed.
Subject headings
- TEKNIK OCH TEKNOLOGIER -- Materialteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering (hsv//eng)
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
Keyword
- Graphene
- Doped graphene
- Strain
- Curvature
- Reactivity
Publication and Content Type
- ref (subject category)
- art (subject category)
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