Volume 109, Number 5, March 2015
|Number of page(s)||5|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||19 March 2015|
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
Received: 19 August 2014
Accepted: 18 February 2015
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.
PACS: 73.20.-r – Electron states at surfaces and interfaces / 73.20.At – Surface states, band structure, electron density of states
© EPLA, 2015
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