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Sensing Characteristics of a Graphene-like Boron Carbide Monolayer towards Selected Toxic Gases
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala Universit, Sweden.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala Universit, Sweden.
2015 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641Article in journal (Refereed) Published
Abstract [en]

By using first-principles calculations based on density functional theory, we study the adsorption efficiency of a BC<inf>3</inf> sheet for various gases, such as CO, CO<inf>2</inf>, NO, NO<inf>2</inf>, and NH<inf>3</inf>. The optimal adsorption position and orientation of these gas molecules on the BC<inf>3</inf> surface is determined and the adsorption energies are calculated. Among the gas molecules, CO<inf>2</inf> is predicted to be weakly adsorbed on the graphene-like BC<inf>3</inf> sheet, whereas the NH<inf>3</inf> gas molecule shows a strong interaction with the BC<inf>3</inf> 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 BC<inf>3</inf> in the presence of CO, CO<inf>2</inf>, and NO is greater than that of a bare BC<inf>3</inf> sheet. The decrease in the work function of BC<inf>3</inf> sheets in the presence of NO<inf>2</inf> and NH<inf>3</inf> further explains the affinity of the sheet towards the gas molecules. The energy gap of the BC<inf>3</inf> sheets is sensitive to the adsorption of the gas molecules, which implies possible future applications in gas sensors.

Place, publisher, year, edition, pages
Wiley-VCH Verlagsgesellschaft, 2015.
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-174696DOI: 10.1002/cphc.201500557ISI: 000367318400023Scopus ID: 2-s2.0-84954388692OAI: oai:DiVA.org:kth-174696DiVA: diva2:869106
Note

QC 20151113

Available from: 2015-11-13 Created: 2015-10-07 Last updated: 2017-12-01Bibliographically approved

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