B-, N-doped and BN codoped C60 heterofullerenes for environmental monitoring of NO and NO2: a DFT study |
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Authors: | Mehdi D Esrafili Hossein Janebi |
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Institution: | 1. Department of Chemistry, Faculty of Basis Sciences, University of Maragheh, Maragheh, Iranesrafili@maragheh.ac.ir;3. Department of Chemistry, Faculty of Basis Sciences, University of Maragheh, Maragheh, Iran |
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Abstract: | ABSTRACTUsing density functional theory calculations, we investigate the gas sensing performance of B-, N-doped and BN-codoped C60 fullerenes towards NO and NO2 molecules. The calculated adsorption energies and net charge-transfer values indicate that NO and NO2 molecules have a stronger interaction with the BN-codoped fullerenes compared to the B- or N-doped ones. It is also found that the electronic properties of the BN-codoped C60 exhibit a larger sensitivity towards NO and NO2 molecules. An increase in the concentration of doped/co-doped B and N atoms tends to weaken the gas sensing ability of these systems. |
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Keywords: | Fullerene sensing doping DFT surface |
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