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<p>The gas adsorption sites affect the catalytic characteristics of carbon nitride nanotubes (CNNTs). The structures, reaction paths, electronic properties and catalytic characteristics of the interaction between SO<sub>2</sub> molecules and the unit (C<sub>60</sub>N<sub>60</sub>H<sub>8</sub> cluster) of CNNTs have been investigated using density functional theory (DFT). The results reveal that SO<sub>2</sub> molecules prefer to insert into the C<sub>60</sub>N<sub>60</sub>H<sub>8</sub> clusters from the ends of the clusters, rather than from pores on the cluster surface. The SO<sub>2</sub> interaction with the C<sub>60</sub>N<sub>60</sub>H<sub>8</sub> clusters can slightly increase the chemical reactivity of the C<sub>60</sub>N<sub>60</sub>H<sub>8</sub> clusters. The long recovery times of the SO<sub>2</sub>C<sub>60</sub>N<sub>60</sub>H<sub>8</sub>(s), SO<sub>2</sub>C<sub>60</sub>N<sub>60</sub>H<sub>8</sub>(i), and SO<sub>2</sub>C<sub>60</sub>N<sub>60</sub>H<sub>8</sub>(e) clusters hinder their reuse as SO<sub>2</sub> sensors. The electrochemical potentials of these clusters (3.415 eV, 3.378 eV, and 3.392 eV) are higher than that of SO<sub>2</sub> molecules (3.861 eV) but lower than that of C<sub>60</sub>N<sub>60</sub>H<sub>8</sub>(e) clusters (3.338 eV). The 3<i>p</i> orbitals of the S atoms in the SO<sub>2</sub>C<sub>60</sub>N<sub>60</sub>H<sub>8</sub>(s), SO<sub>2</sub>C<sub>60</sub>N<sub>60</sub>H<sub>8</sub>(i), and SO<sub>2</sub>C<sub>60</sub>N<sub>60</sub>H<sub>8</sub>(e) clusters lose a small amount of electrons (0.018 |e|~ 0.062 |e|), while the 2<i>p</i> orbitals of O atoms gain a few electrons.</p>

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Structures, electronic properties and catalytic characteristics of the SO2 adsorbed C60N60H8 tubular clusters

  • 期刊论文

  • 发表日期：

    2025年7月5日

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  • Jia-hui Yin,
  • Zhi Li

摘要

The gas adsorption sites affect the catalytic characteristics of carbon nitride nanotubes (CNNTs). The structures, reaction paths, electronic properties and catalytic characteristics of the interaction between SO2 molecules and the unit (C60N60H8 cluster) of CNNTs have been investigated using density functional theory (DFT). The results reveal that SO2 molecules prefer to insert into the C60N60H8 clusters from the ends of the clusters, rather than from pores on the cluster surface. The SO2 interaction with the C60N60H8 clusters can slightly increase the chemical reactivity of the C60N60H8 clusters. The long recovery times of the SO2C60N60H8(s), SO2C60N60H8(i), and SO2C60N60H8(e) clusters hinder their reuse as SO2 sensors. The electrochemical potentials of these clusters (3.415 eV, 3.378 eV, and 3.392 eV) are higher than that of SO2 molecules (3.861 eV) but lower than that of C60N60H8(e) clusters (3.338 eV). The 3p orbitals of the S atoms in the SO2C60N60H8(s), SO2C60N60H8(i), and SO2C60N60H8(e) clusters lose a small amount of electrons (0.018 |e|~ 0.062 |e|), while the 2p orbitals of O atoms gain a few electrons.