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Carbon monoxide adsorption on carbon atom doped perfect and Stone–Wales defect single-walled boron nitride nanotubes: a DFT investigation

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Abstract

The CO adsorption on the perfect and defective boron nitride nanotubes (BNNTs) was investigated using the density functional theory at the B3LYP/LanL2DZ theoretical level. The 7-layered armchair (5,5) BNNT doping with C atom on B and N sites was selected for the doped BNNT models, in which the ends of the BNNTs were saturated by hydrogen atoms. The structural and electronic properties of BNNTs and their adsorption configurations with CO were obtained. The binding energies of carbon atom doping on BNNT and adsorption energies of CO molecules on BNNTs were also calculated. The adsorption strength of the CO on BNNT was significantly improved by defective and doped structural creation. The CO adsorption on carbon atom doping on the nitrogen site of Stone–Wales defect BNNT displayed the strongest adsorption with a binding energy of −2.46 kJ/mol.

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Acknowledgments

The authors gratefully acknowledge the Department of Chemistry, Faculty of Science and Technology, Rajabhat Maha Sarakham University, Thailand, for facility support. Profound gratitude is also extended to the Supramolecular Chemistry Research Unit and Department of Chemistry, Faculty of Science, Mahasarakham University, Thailand, for supportive technical provision.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Science and Technology, Rajabhat Maha Sarakham University, Maha Sarakham, 44000, Thailand

    Chanukorn Tabtimsai

  2. Supramolecular Chemistry Research Unit, Department of Chemistry, Faculty of Science, Mahasarakham University, Maha Sarakham, 44150, Thailand

    Acharaphon Nonsri, Nutthawan Gratoo, Nuttaya Massiri & Porntiva Suvanvapee

  3. Department of Chemistry, Faculty of Science, Center of Excellence for Innovation in Chemistry and Supramolecular Chemistry Research Unit, Mahasarakham University, Maha Sarakham, 44150, Thailand

    Banchob Wanno

Authors
  1. Chanukorn Tabtimsai
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  2. Acharaphon Nonsri
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  3. Nutthawan Gratoo
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  4. Nuttaya Massiri
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  5. Porntiva Suvanvapee
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  6. Banchob Wanno
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Correspondence to Banchob Wanno.

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Tabtimsai, C., Nonsri, A., Gratoo, N. et al. Carbon monoxide adsorption on carbon atom doped perfect and Stone–Wales defect single-walled boron nitride nanotubes: a DFT investigation. Monatsh Chem 145, 725–735 (2014). https://doi.org/10.1007/s00706-013-1138-9

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  • DOI: https://doi.org/10.1007/s00706-013-1138-9

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