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Complementing the adsorption energies of CO2, H2S and NO2 to h-BN sheets by doping with carbon
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2015 (English)In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 109, no 5, 57008Article in journal (Refereed) Published
Abstract [en]

We predict the adsorption proficiency of hexagonal boron nitride (h-BN) sheets to toxic gas molecules like CO2, H2S and NO2 on the basis of first-principles density functional theory calculations. The computed energies predict the pristine h-BN sheet to have very little affinity towards the mentioned gas molecules. However, while doping C at the N site of the h-BN sheet brings a significant enhancement to the estimated adsorption energies, doping C at B site of the sheet is found to be energetically not so favorable. To have a higher coverage effect, the concentration of C doping on the h-BN sheet is further increased which resulted in upsurging the adsorption energies for the mentioned gas molecules. Among the three, CO2, H2S are found to be physisorbed to the C-doped h-BN sheets, where as the C-doped sheets are found to have strong affinity towards NO2 gas molecules.

Place, publisher, year, edition, pages
2015. Vol. 109, no 5, 57008
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Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-252240DOI: 10.1209/0295-5075/109/57008ISI: 000352397500021OAI: oai:DiVA.org:uu-252240DiVA: diva2:809894
Available from: 2015-05-05 Created: 2015-05-04 Last updated: 2017-12-04Bibliographically approved

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Sagynbaeva, MyskalHussain, TanveerPanigrahi, PuspamitraAhuja, Rajeev

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