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<p>The theoretical investigation presented in this work identifies the most promising adsorption and sensor materials for nitrobenzene (NB) molecule. The optimized structures of the pristine, selected 3<i>d</i>, 4<i>d</i>, and 5<i>d</i> transition metals (TM) doped on silicon carbide nanosheets (SiCNS) and silicon carbide nanotubes (SiCNT) and their adsorptions with NB molecule were theoretically investigated using the intensively density functional theory method for the considered energetic and electronic properties. The obtained negative values of binding energies show that the interaction behaviors between TM atoms and SiC nanostructures are exothermic process, in which the doping of Ta and W atoms on SiCNS and SiCNT resulted in the strongest interaction. In addition, the NB molecule displays a weak interaction with pristine SiC nanostructures, whereas it displays a strong interaction with TM–SiC nanostructures in which Ta–doped SiCNS and SiCNT displays the highest adsorption ability. Therefore, the TM doping significantly escalated the adsorption ability of the SiC nanostructures toward NB molecule. The partial charge transfers from the TM–SiC nanostructures to the NB molecule are significantly larger than those in pristine structures. Large changes in energy gap values indicate the conductivities of SiC nanostructures are modified due to NB adsorption. The density of states and the delocalization behaviors are also confirmed a strong interaction between NB molecule and SiC nanostructures. Therefore, modified SiC nanostructures via TM doping provide strong theoretical validation for the design of next–generation nanomaterial–based sensor applications.</p>

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A DFT Study of Nitrobenzene Adsorption on Silicon Carbide Nanosheet and Silicon Carbide Nanotube Doping with 3d, 4d, and 5d Transition Metals for Adsorption and Sensing Applications

  • 期刊论文

  • 发表日期：

    2026年1月8日

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  • Banchob Wanno,
  • Pasakorn Sangnikul,
  • Wandee Rakrai,
  • Thanawat Somtua,
  • Chanukorn Tabtimsai

摘要

The theoretical investigation presented in this work identifies the most promising adsorption and sensor materials for nitrobenzene (NB) molecule. The optimized structures of the pristine, selected 3d, 4d, and 5d transition metals (TM) doped on silicon carbide nanosheets (SiCNS) and silicon carbide nanotubes (SiCNT) and their adsorptions with NB molecule were theoretically investigated using the intensively density functional theory method for the considered energetic and electronic properties. The obtained negative values of binding energies show that the interaction behaviors between TM atoms and SiC nanostructures are exothermic process, in which the doping of Ta and W atoms on SiCNS and SiCNT resulted in the strongest interaction. In addition, the NB molecule displays a weak interaction with pristine SiC nanostructures, whereas it displays a strong interaction with TM–SiC nanostructures in which Ta–doped SiCNS and SiCNT displays the highest adsorption ability. Therefore, the TM doping significantly escalated the adsorption ability of the SiC nanostructures toward NB molecule. The partial charge transfers from the TM–SiC nanostructures to the NB molecule are significantly larger than those in pristine structures. Large changes in energy gap values indicate the conductivities of SiC nanostructures are modified due to NB adsorption. The density of states and the delocalization behaviors are also confirmed a strong interaction between NB molecule and SiC nanostructures. Therefore, modified SiC nanostructures via TM doping provide strong theoretical validation for the design of next–generation nanomaterial–based sensor applications.