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Sensing Characteristics of a Graphene-like Boron Carbide Monolayer towards Selected Toxic Gases
HPT Arts & RYK Sci Coll, Dept Phys, Nasik 422005, Maharashtra, India..
HPT Arts & RYK Sci Coll, Dept Phys, Nasik 422005, Maharashtra, India..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden.;Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Theoret & Computat Mol Sci, Brisbane, Qld 4072, Australia..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden..
2015 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 16, no 16, 3511-3517 p.Article in journal (Refereed) Published
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Abstract [en]

By using first-principles calculations based on density functional theory, we study the adsorption efficiency of a BC3 sheet for various gases, such as CO, CO2, NO, NO2, and NH3. The optimal adsorption position and orientation of these gas molecules on the BC3 surface is determined and the adsorption energies are calculated. Among the gas molecules, CO2 is predicted to be weakly adsorbed on the graphene-like BC3 sheet, whereas the NH3 gas molecule shows a strong interaction with the BC3 sheet. The charge transfer between the molecules and the sheet is discussed in terms of Bader charge analysis and density of states. The calculated work function of BC3 in the presence of CO, CO2, and NO is greater than that of a bare BC3 sheet. The decrease in the work function of BC3 sheets in the presence of NO2 and NH3 further explains the affinity of the sheet towards the gas molecules. The energy gap of the BC3 sheets is sensitive to the adsorption of the gas molecules, which implies possible future applications in gas sensors.

Place, publisher, year, edition, pages
2015. Vol. 16, no 16, 3511-3517 p.
Keyword [en]
adsorption, density functional calculations, physisorption, sensors, van der Waals correction
National Category
Materials Chemistry Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-275484DOI: 10.1002/cphc.201500557ISI: 000367318400023OAI: oai:DiVA.org:uu-275484DiVA: diva2:900383
Funder
Carl Tryggers foundation Swedish Research CouncilSwedish Energy Agency
Available from: 2016-02-04 Created: 2016-02-04 Last updated: 2017-11-30Bibliographically approved

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Hussain, TanveerAhuja, Rajeev

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