Ab initio study of CNT NO2 gas sensor

@inproceedings{Peng2004AbIS,
  title={Ab initio study of CNT NO2 gas sensor},
  author={Shu Peng and Kyeongjae Cho and Pengfei Qi and Hongjie Dai},
  year={2004}
}
Abstract NO 2 gas adsorption, diffusion, and reaction on a single walled carbon nanotube (SWNT) surface are studied using ab initio simulations. The small diffusion barriers of NO 2 on SWNT surface suggest that NO 2 molecules can produce NO and NO 3 through chemical reactions. From the estimation of diffusion barriers and binding energies of NO 2 , NO, and NO 3 on a SWNT surface, we show that NO 3 is the most likely long-lived species on SWNT. This finding enables us to explain why the… CONTINUE READING

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