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B-N@Graphene: Highly Sensitive and Selective Gas Sensor
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden.
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2015 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 119, no 44, 24827-24836 p.Article in journal (Refereed) PublishedText
Abstract [en]

We have performed density functional theory (DFT) calculations to study the gas (CO, CO2, NO, and NO2) sensing mechanism of pure and doped (B, N, and B-N) graphene surfaces. The calculated adsorption energies of the various toxic gases (CO, CO2, NO, and NO2) on the pure and doped graphene surfaces show, doping improves adsorption energy and selectivity. The electronic properties of the B-Ngraphene surfaces change significantly compared to pure and B and Ngraphene surfaces, while selective gas molecules are adsorbed. So, we report B-N codoping on graphene can be highly sensitive and selective for semiconductor-based gas sensor.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2015. Vol. 119, no 44, 24827-24836 p.
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Physical Chemistry
URN: urn:nbn:se:kth:diva-181973DOI: 10.1021/acs.jpcc.5b07359ISI: 000364435200018ScopusID: 2-s2.0-84946594514OAI: diva2:902927
Swedish Research CouncilSwedish Energy Agency

QC 20160212

Available from: 2016-02-12 Created: 2016-02-11 Last updated: 2016-02-12Bibliographically approved

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Ahuja, Rajeev
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