Sensing Characteristics of a Graphene-like Boron Carbide Monolayer towards Selected Toxic Gases

Mahabal, Manasi S., Deshpande, Mrinalini D., Hussain, Tanveer and Ahuja, Rajeev (2015) Sensing Characteristics of a Graphene-like Boron Carbide Monolayer towards Selected Toxic Gases. ChemPhysChem, 16 16: 3511-3517. doi:10.1002/cphc.201500557


Author Mahabal, Manasi S.
Deshpande, Mrinalini D.
Hussain, Tanveer
Ahuja, Rajeev
Title Sensing Characteristics of a Graphene-like Boron Carbide Monolayer towards Selected Toxic Gases
Journal name ChemPhysChem   Check publisher's open access policy
ISSN 1439-7641
1439-4235
Publication date 2015-09-08
Year available 2015
Sub-type Article (original research)
DOI 10.1002/cphc.201500557
Open Access Status Not Open Access
Volume 16
Issue 16
Start page 3511
End page 3517
Total pages 8
Place of publication Weinheim, Germany
Publisher Wiley-VCH Verlag
Collection year 2016
Language eng
Formatted abstract
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.
Keyword Adsorption
Density functional calculations
Physisorption
Sensors
Van der Waals correction
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2016 Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
Versions
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 1 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 0 times in Scopus Article
Google Scholar Search Google Scholar
Created: Tue, 29 Sep 2015, 21:30:42 EST by System User on behalf of Scholarly Communication and Digitisation Service