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The strain- and impurity-dependent electron states and catalytic activity of graphene in a static magnetic field
Kazimierz Wielki Univ, Poland.
Linköping University, Department of Science and Technology, Laboratory of Organic Electronics. Linköping University, Faculty of Science & Engineering.
NAS Ukraine, Ukraine.
NAS Ukraine, Ukraine.
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2019 (English)In: Optical materials (Amsterdam), ISSN 0925-3467, E-ISSN 1873-1252, Vol. 96, article id UNSP 109284Article in journal (Refereed) Published
Abstract [en]

Harnessing the full potential of graphene for optoelectronic and electrochemical devices requires turn ling and goal-directed control of its electronic properties. We report a computational study of the electron density of states and catalytic activity of graphene in the perpendicular magnetic field. We focus on the influence of uniaxial strain, covalently bonded moieties, charged ions at graphene surface, and positively charged impurities located between graphene layer and substrate, on the Landau levels (LL) observed on density of states and the resulting catalytic activity. For this study, the reduction of ferricyanide to ferrocyanide serves as a benchmark electrochemical reaction. Results show that LLs strongly affect the shape of the cathodic reaction rate curve. Armchair strain and covalently bonded moieties do not affect the intensity of LLs. On the other hand, zigzag strain, charged ions represented by Gaussian-like potential, and positively charged impurities represented by Coulomb-like potential, give rise to a gradual disappearance of the LLs. Positively charged Coulomb-like impurities cause a shift of the density of states towards higher energy which results in an extraordinary increase of the standard rate constant by one order of magnitude at the impurities concentration of 0.1%.

Place, publisher, year, edition, pages
ELSEVIER , 2019. Vol. 96, article id UNSP 109284
Keywords [en]
Graphene; Landau levels; Uniaxial strain; Impurities; Heterogeneous electron transfer
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-162555DOI: 10.1016/j.optmat.2019.109284ISI: 000496866100100OAI: oai:DiVA.org:liu-162555DiVA, id: diva2:1376255
Note

Funding Agencies|Kazimierz Wielki University, Dept. of General Physics; Taras Shevchenko National University of Kyiv; G. V. Kurdyumov Institute for Metal Physics of the N.A.S.U.; DFGGerman Research Foundation (DFG) [081/41600, 4378/39535]; National Research Fund of Ukraine [081/41600, 4378/39535]; National Academy of Sciences of Ukraine [K1IKBK 6541230]; DAADDeutscher Akademischer Austausch Dienst (DAAD)

Available from: 2019-12-09 Created: 2019-12-09 Last updated: 2019-12-09

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