Complementing the adsorption energies of CO₂, H₂S and NO₂ to h-BN sheets by doping with carbon

¹ Condensed Matter Theory Group, Materials Theory Division, Department of Physics and Astronomy, Uppsala University - P.O Box 530, S-75121, Uppsala, Sweden
² Applied Materials Physics, Departments of Materials and Engineering, Royal Institute of Technology (KTH) S-10044, Stockholm, Sweden
³ Talas State University - Talas, Kyrgyzstan
⁴ Clean Energy and Nano Convergence Centre, Hindustan University - Chennai, India

^(a) Tanveer.Hussain@physics.uu.se
^(b) puspamitra.panigrahi@physics.uu.se

Received: 19 August 2014
Accepted: 18 February 2015

Abstract

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.