Sensing Characteristics of a Graphene-like Boron Carbide Monolayer towards Selected Toxic Gases
2015 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641Article in journal (Refereed) Published
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.
IdentifiersURN: urn:nbn:se:kth:diva-174696DOI: 10.1002/cphc.201500557ISI: 000367318400023ScopusID: 2-s2.0-84954388692OAI: oai:DiVA.org:kth-174696DiVA: diva2:869106
QC 201511132015-11-132015-10-072016-01-26Bibliographically approved