Complementing the adsorption energies of CO2, H2S and NO2 to h-BN sheets by doping with carbon
2015 (English)In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 109, no 5, 57008Article in journal (Refereed) Published
We predict the adsorption proficiency of hexagonal boron nitride (h-BN) sheets to toxic gas molecules like CO2, H2S and NO2 on the basis of first-principles density functional theory calculations. The computed energies predict the pristine h-BN sheet to have very little affinity towards the mentioned gas molecules. However, while doping C at the N site of the h-BN sheet brings a significant enhancement to the estimated adsorption energies, doping C at B site of the sheet is found to be energetically not so favorable. To have a higher coverage effect, the concentration of C doping on the h-BN sheet is further increased which resulted in upsurging the adsorption energies for the mentioned gas molecules. Among the three, CO2, H2S are found to be physisorbed to the C-doped h-BN sheets, where as the C-doped sheets are found to have strong affinity towards NO2 gas molecules.
Place, publisher, year, edition, pages
2015. Vol. 109, no 5, 57008
IdentifiersURN: urn:nbn:se:uu:diva-252240DOI: 10.1209/0295-5075/109/57008ISI: 000352397500021OAI: oai:DiVA.org:uu-252240DiVA: diva2:809894