Scholarlink

<p>This study evaluated the CH<sub>4</sub>, CO, H<sub>2</sub>, NH<sub>3</sub>, and NO–sensing abilities of Al<sub>12</sub>C<sub>12</sub> nanocages by using density functional theory. The geometry optimisation, cohesive energy, adsorption energy, and other electronic properties of Al<sub>12</sub>C<sub>12</sub> nanocages and complexes after gas adsorption were calculated. The Al<sub>12</sub>C<sub>12</sub> nanocage is highly symmetric and consists of eight hexagonal and six tetragonal rings. The Al<sub>12</sub>C<sub>12</sub> nanocage had a cohesive energy of 4.6&#xa0;eV and an energy gap of 1.593&#xa0;eV, indicating that Al<sub>12</sub>C<sub>12</sub> nanocages are stable and have semiconductor-like properties. The gas that the Al<sub>12</sub>C<sub>12</sub> nanocage most effectively adsorbed was NH<sub>3</sub>. The NH<sub>3</sub> complex not only had largest adsorption energy and shortest adsorption distance but also transferred the most charges and had the largest dipole moment. Mulliken charge transfer theory and molecular electrostatic potential analyses were used to evaluate charge transfer and distribution. The charge distribution of the Al<sub>12</sub>C<sub>12</sub> nanocage differed depending on the type of gas, with NH<sub>3</sub> resulting in the greatest number of charges being transferred. Density of states analysis was performed, and the results indicate that the complex was primarily composed of 3p orbitals of C and Al. The highest occupied molecular orbital and lowest unoccupied molecular orbital were analysed. Interactions with various gases significantly reduced the energy gap values of pure nanocages, and those of the NH<sub>3</sub> and NO complexes were significantly reduced because of changes in the 3p orbitals of the C and Al atoms. This study demonstrates that pure Al<sub>12</sub>C<sub>12</sub> nanocages have potential as materials for the detection of NH<sub>3</sub> and NO gas.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Research on Al12C12 as a gas sensor for detecting of CH4, CO, H2, NO and NH3 based on density functional theory

  • 期刊论文

  • 发表日期：

    2025年2月10日

查看全文
  • Bin Huang,
  • Liukun Li,
  • Yanqiu Ma,
  • Wenli Xie,
  • Kangning Li

摘要

This study evaluated the CH4, CO, H2, NH3, and NO–sensing abilities of Al12C12 nanocages by using density functional theory. The geometry optimisation, cohesive energy, adsorption energy, and other electronic properties of Al12C12 nanocages and complexes after gas adsorption were calculated. The Al12C12 nanocage is highly symmetric and consists of eight hexagonal and six tetragonal rings. The Al12C12 nanocage had a cohesive energy of 4.6 eV and an energy gap of 1.593 eV, indicating that Al12C12 nanocages are stable and have semiconductor-like properties. The gas that the Al12C12 nanocage most effectively adsorbed was NH3. The NH3 complex not only had largest adsorption energy and shortest adsorption distance but also transferred the most charges and had the largest dipole moment. Mulliken charge transfer theory and molecular electrostatic potential analyses were used to evaluate charge transfer and distribution. The charge distribution of the Al12C12 nanocage differed depending on the type of gas, with NH3 resulting in the greatest number of charges being transferred. Density of states analysis was performed, and the results indicate that the complex was primarily composed of 3p orbitals of C and Al. The highest occupied molecular orbital and lowest unoccupied molecular orbital were analysed. Interactions with various gases significantly reduced the energy gap values of pure nanocages, and those of the NH3 and NO complexes were significantly reduced because of changes in the 3p orbitals of the C and Al atoms. This study demonstrates that pure Al12C12 nanocages have potential as materials for the detection of NH3 and NO gas.