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BF3 adsorption on pure, Al-doped, and Sc-doped graphene-like BC3: a DFT study

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Abstract

The adsorption of boron trifluoride was explored onto pure, Al-doped, and Sc-doped BC3 nanosheets through density functional theory computations. As BF3 approaches the BC3, its adsorption releases 17.2–23.9 kJ/mol of energy, indicating a weak BF3 adsorption. Also, the electronic properties of the nanosheet do not change meaningfully. Unlike the Al-doping, Sc-doping advances the performance of the BC3 and makes it more reactive and sensitive to BF3. According to the calculations, the BF3 adsorption reduces the HOMO/LUMO gap of the Sc-doped boron carbide from 2.39 to 1.48 eV (~  − 38.1%), which can be concluded that the electrical conductivity of the nanosheet has increased. But Al-doped could not meaningfully modify the electronic properties of BC3 in the presence of BF3. Thus, the Sc-doped boron carbide can generate electrical signals when the BF3 molecules approach, being a promising sensor.

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Acknowledgements

Chongqing Higher Education Teaching Reform Research Project (202093S), Science and Technology Research Project of Chongqing Education Commission (KJQN202004501), and Research Project of Humanities and Social Sciences in Chongqing (18skgh211).

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Authors and Affiliations

  1. College of Chemical Engineering, Chongqing Chemical Industry Vocational College, Chongqing, 401228, China

    Jie Zhao & Chunyu Song

  2. College of Environmental Quality Testing, Chongqing Chemical Industry Vocational College, Chongqing, 401228, China

    Wenli Li

  3. Department of Chemistry, Faculty of Chemical Engineering, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran

    Maryam Derakhshandeh

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  1. Jie Zhao
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  2. Wenli Li
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  3. Chunyu Song
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  4. Maryam Derakhshandeh
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Correspondence to Jie Zhao.

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Zhao, J., Li, W., Song, C. et al. BF3 adsorption on pure, Al-doped, and Sc-doped graphene-like BC3: a DFT study. Monatsh Chem 152, 1553–1560 (2021). https://doi.org/10.1007/s00706-021-02859-8

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  • DOI: https://doi.org/10.1007/s00706-021-02859-8

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