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Adsorption of nitrogen oxides on Al-doped carbon nanotubes: the first principles study

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Abstract

The first principles calculations were performed to study the adsorption of NO/NO2 molecules on carbon nanotubes (CNTs) doped with different number of aluminum atoms. Calculations show that upon the aluminum doping, the adsorption distance is decreased while the charge density, adsorption energy and charge transfer are increased dramatically, indicating that the adsorption of NO/NO2 on CNTs could be greatly enhanced. The analysis of frontier orbit and density of states suggests that Al doping reduces the energy gap and increases the conductivity of CNTs. The density of states of Al-doped CNTs and NO/NO2 molecules are significantly improved at the Fermi level, which results in strong coupling between CNTs and NO/NO2 molecules and the increase of the adsorption of NO/NO2. In addition, results show that increasing the number of doped Al atoms lead to stronger adsorption of NO/NO2 on CNTs. The adsorption of NO2 on CNTs, on the other hand, is slightly stronger than NO in all the cases studied in this paper.

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Acknowledgements

The authors would like to acknowledge the support by the National Natural Science Foundation of China (Grant No. 51472074), and the Hundred Talents Program of Hebei Province of China (Grant No. E2012100005).

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  1. College of Mechanical Engineering, North China University of Science and Technology, 21 Bohai Road, Caofeidian District, Tangshan, 063210, Hebei, China

    Xiaotong Jia, Libao An & Tao Chen

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  1. Xiaotong Jia
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Correspondence to Libao An.

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Jia, X., An, L. & Chen, T. Adsorption of nitrogen oxides on Al-doped carbon nanotubes: the first principles study. Adsorption 26, 587–595 (2020). https://doi.org/10.1007/s10450-020-00218-3

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