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Nitrogen monoxide storage and sensing applications of transition metal–doped boron nitride nanotubes: a DFT investigation

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Abstract

The structural properties, electronic properties, and adsorption abilities for nitrogen monoxide (NO) molecule adsorption on pristine and transition metal (TM = V, Cr, Mn, Nb, Mo, Tc, Ta, W, and Re) doping on B or N site of armchair (5,5) single-walled boron nitride nanotube (BNNT) were investigated using the density functional theory method. The binding energies of TM-doped BNNTs reveal that the Mo atom doping exhibits the strongest binding ability with BNNT. In addition, the NO molecule weakly interacts with the pristine BNNT, whereas it has a strong adsorption ability on TM-doped BNNTs. The increase in the adsorption ability of NO molecule onto the TM-doped BNNTs is due to the geometrical deformation on TM doping site and the charge transfer between TM-doped BNNTs and NO molecule. Moreover, a significant decrease in energy gap of the BNNT after TM doping is expected to be an available strategy for improving its electrical conductivity. These observations suggest that NO adsorption and sensing ability of BNNT could be greatly improved by introducing appropriate TM dopant. Therefore, TM-doped BNNTs may be a useful guidance to be storage and sensing materials for the detection of NO molecule.

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Acknowledgments

The authors greatfully acknowledge the Supramolecular Chemistry Research Unit (SCRU), Department of Chemistry, Faculty of Science, Mahasarakham University and the Computational Chemistry Center for Nanotechnology (CCCN), Department of Chemistry, Faculty of Science and Technology, Rajabhat Maha Sarakham University for the facilities provided.

Funding

This study received partial financial support from the Center of Excellence for Innovation in Chemistry (PERCH−CIC), Department of Chemistry, Faculty of Science, Mahasarakham University, and Rajabhat Buriram University.

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Authors and Affiliations

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

    Suphawarat Phalinyot & Banchob Wanno

  2. Computational Chemistry Center for Nanotechnology and Department of Chemistry, Faculty of Science and Technology, Rajabhat Maha Sarakham University, Maha Sarakham, 44150, Thailand

    Chanukorn Tabtimsai

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  1. Suphawarat Phalinyot
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Correspondence to Banchob Wanno.

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Phalinyot, S., Tabtimsai, C. & Wanno, B. Nitrogen monoxide storage and sensing applications of transition metal–doped boron nitride nanotubes: a DFT investigation. Struct Chem 30, 2135–2149 (2019). https://doi.org/10.1007/s11224-019-01339-4

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