B-, N-doped and BN codoped C₆₀ heterofullerenes for environmental monitoring of NO and NO₂: a DFT study

ABSTRACT

Using 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.

GRAPHICAL ABSTRACT

KEYWORDS:

• Fullerene
• sensing
• doping
• DFT
• surface

Acknowledgments

The authors would like to thank the ‘Computational Center of University of Maragheh’ for its technical support of this work.

Disclosure statement

No potential conflict of interest was reported by the authors.