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Energetic and electronic properties of NH3, NO2 and SO2 interacting with GaN nanotube: a DFT study

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Abstract

In this work, the interaction of GaN nanotube (GaNNT) with common air pollutants of industrialized cities, such as NH3, NO2 and SO2 in different configurations was studied. For this study, the single-walled (10,0) GaNNT was used. The analysis was done via the density functional theory implemented in the SIESTA simulation software. The analysis of the results shows that the air pollutants alter the properties of nanotubes when they interact with them. The stability analysis shows that the most stable configurations are those in which adsorption occurs through a chemical process. The systems remain semiconductors, but in the case of NO2 and SO2 molecules interacting with GaNNT, there was a significant reduction in the energy gap. Our results also indicate that GaNNT is a promising material to detect and remove NH3 and NO2 molecules from the environment; however, it may be not applicable to detect or remove SO2, because the latter interacts strongly with the nanotube, which prevents the GaNNT from being reused.

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Acknowledgements

The authors acknowledge CENAPAD-SP and LSIM-UFMA for computer times. Andrew A. J. Anchieta da Silva acknowledge to CAPES for the fellowship.

Funding

The authors acknowledge FAPEMA and CAPES for financial support.

Author information

Authors and Affiliations

  1. Programa de Pós-Graduação em Física, Universidade Federal do Maranhão, 65080-805, São Luís, MA, Brazil

    Andrew A. J. Anchieta da Silva

  2. Programa de Pós-Graduação em Química, Universidade Federal do Maranhão, 65080-805, São Luís, MA, Brazil

    Caio Vinícius Caetano

  3. Departamento de Física, Universidade Federal do Maranhão, 65080-805, São Luís, MA, Brazil

    Silvete Guerini

Authors
  1. Andrew A. J. Anchieta da Silva
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  2. Caio Vinícius Caetano
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  3. Silvete Guerini
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Corresponding author

Correspondence to Silvete Guerini.

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The authors declare no competing interests.

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Author contribution

A. J. Anchieta da Silva performed all the calculations presented in this study. All analyzes were performed by Silvete Guerini and A. J. Anchieta da Silva. The first draft of the manuscript was written by Silvete Guerini and Caio Vinícius Caetano. All authors contributed to the study conception and interpretation of results. The writing and revision of the final version of the manuscript were performed by Caio Vinícius Caetano.

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Silva, A.A.J.A., Caetano, C.V. & Guerini, S. Energetic and electronic properties of NH3, NO2 and SO2 interacting with GaN nanotube: a DFT study. J Mol Model 27, 234 (2021). https://doi.org/10.1007/s00894-021-04826-w

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  • DOI: https://doi.org/10.1007/s00894-021-04826-w

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