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Altering the reactivity of pristine, N- and P-doped graphene by strain engineering: A DFT view on energy related aspects
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
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2020 (English)In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 514, article id 145937Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
ELSEVIER , 2020. Vol. 514, article id 145937
Keywords [en]
Graphene, Doped graphene, Strain, Curvature, Reactivity
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-272663DOI: 10.1016/j.apsusc.2020.145937ISI: 000523185200006Scopus ID: 2-s2.0-85081026675OAI: oai:DiVA.org:kth-272663DiVA, id: diva2:1429803
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QC 20200512

Available from: 2020-05-12 Created: 2020-05-12 Last updated: 2020-05-12Bibliographically approved

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Johansson, BörjeSkorodumova, Natalia

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