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<p>The structural and electronic properties of C<sub>3</sub>B monolayers decorated with graphene domain and Ni<sub>3</sub> nanocluster were investigated using the density functional theory calculations. The formation energy of the graphene modified C<sub>3</sub>B system is -1.88 eV, indicating its great structural stability. In addition, the Ni<sub>3</sub> cluster modified C<sub>3</sub>B nanosheet exhibits the significant binding energy of -3.01 eV, which corroborates the good stability of the Ni-C<sub>3</sub>B nanosheet. The adsorption energy of CO molecule on the Ni<sub>3</sub> cluster modified C<sub>3</sub>B system is -3.04 eV, which specifies the strong interaction with chemisorption nature. Other gas molecules also exhibit good chemical adsorption on the substrate. On the pristine C<sub>3</sub>B monolayer, the CO and NO molecules are weakly physisorbed, while the Ni cluster decorated C<sub>3</sub>B monolayer show strong adsorption for the gas molecules. After CO adsorption, there is charge transfer of about 0.191 e from the Ni<sub>3</sub>-G-C<sub>3</sub>B nanosheet to the CO molecule, indicating the acceptor property of CO gas. The great redistribution of charges at the space between gas molecules and Ni-C<sub>3</sub>B nanosheet exhibits chemical interaction between them. Our results suggest that the Ni cluster decorated C<sub>3</sub>B nanosheets can be used as potential candidates for adsorption of CO and NO gas molecules.</p>

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Exploring the enhanced adsorption and gas detection performance of Nin nanocluster modified boron carbide nanosheets: a comparative DFT approach

  • 期刊论文

  • 发表日期：

    2026年8月4日

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  • Qamar Abuhassan,
  • Usamah Sayed,
  • Ahmed Aldulaimi,
  • Jalpa R. Patel,
  • Renuka Jyothi. S,
  • Kamal Kishore Thakur,
  • Elangovan Muniyandy,
  • Elyor Berdimurodov,
  • Khasan Berdimuradov,
  • Khasanov Okhunjon,
  • Huseyn Imanov

摘要

The structural and electronic properties of C3B monolayers decorated with graphene domain and Ni3 nanocluster were investigated using the density functional theory calculations. The formation energy of the graphene modified C3B system is -1.88 eV, indicating its great structural stability. In addition, the Ni3 cluster modified C3B nanosheet exhibits the significant binding energy of -3.01 eV, which corroborates the good stability of the Ni-C3B nanosheet. The adsorption energy of CO molecule on the Ni3 cluster modified C3B system is -3.04 eV, which specifies the strong interaction with chemisorption nature. Other gas molecules also exhibit good chemical adsorption on the substrate. On the pristine C3B monolayer, the CO and NO molecules are weakly physisorbed, while the Ni cluster decorated C3B monolayer show strong adsorption for the gas molecules. After CO adsorption, there is charge transfer of about 0.191 e from the Ni3-G-C3B nanosheet to the CO molecule, indicating the acceptor property of CO gas. The great redistribution of charges at the space between gas molecules and Ni-C3B nanosheet exhibits chemical interaction between them. Our results suggest that the Ni cluster decorated C3B nanosheets can be used as potential candidates for adsorption of CO and NO gas molecules.