Scholarlink

<p>The release of toxic industrial chemical agents such as cyanogen (C<sub>2</sub>N<sub>2</sub>), cyanogen chloride (ClCN), and hydrogen cyanide (HCN) presents a serious risk to environmental safety and human health. Despite their hazardous nature and widespread industrial use, effective, real-time molecular-level detection methods for these gases remain scarce. To address this challenge, the present work reports a comprehensive DFT-based study of the adsorption and sensing capabilities of Al<sub>12</sub>C<sub>12</sub> (AlC) and B<sub>12</sub>C<sub>12</sub> (BC) nanocages toward these toxic cyanide gases (C₂N₂, ClCN, and HCN), employing ωB97XD/6-31G(d, p) level. The negative adsorption energies indicated strong and stable adsorption interaction, with ClCN@BC (-23.955&#xa0;kcal/mol) and HCN@AlC (-14.705&#xa0;kcal/mol) exhibiting the most stable interactions. The electronic structure analysis showed a significant decrease in the energy gap, especially in ClCN@BC (4.842&#xa0;eV) compared to pristine BC (5.859&#xa0;eV), indicating that the electronic sensitivity increases upon gas adsorption. Thermodynamic parameters showed that most adsorption processes were spontaneous and exothermic, with negative Gibbs free energy (ΔG) and enthalpy (ΔH) values, especially for ClCN@BC and HCN@AlC. Non-covalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM) showed that the intermolecular interactions were weak, which is suitable for reversible adsorption. After adsorption, an increase in electrical conductivity values was observed, with ClCN@BC reaching the highest value of 2.99 × 10<sup>12</sup> S/m. Moreover, C<sub>2</sub>N<sub>2</sub>@BC (4.16 × 10<sup>− 12</sup>&#xa0;s) and C<sub>2</sub>N<sub>2</sub>@AlC (6.50 × 10<sup>− 11</sup>&#xa0;s) both had quick recovery times, indicating that the sensors can be reset quickly. The BC systems had much better sensor responses, and ClCN@BC had the best performance (0.228). Overall, B₁₂C₁₂ predicted superior sensitivity, conductivity, and selectivity compared to Al₁₂C₁₂, highlighting its potential as a promising nanomaterial for real-time detection of cyanide-based toxic gases in industrial and environmental applications.</p> Graphical Abstract <p></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

Al12C12 and B12C12 Nanocages as High-Performance Reversible Sensors for Real-Time Detection of Toxic Cyanide Gases for Industrial and Environmental Safety: A DFT Perspective

  • 期刊论文

  • 发表日期：

    2026年1月22日

查看全文
  • Maha M. Alotaibi,
  • Hafiz Ali Rizwan,
  • Muhammad Usman Khan

摘要

The release of toxic industrial chemical agents such as cyanogen (C2N2), cyanogen chloride (ClCN), and hydrogen cyanide (HCN) presents a serious risk to environmental safety and human health. Despite their hazardous nature and widespread industrial use, effective, real-time molecular-level detection methods for these gases remain scarce. To address this challenge, the present work reports a comprehensive DFT-based study of the adsorption and sensing capabilities of Al12C12 (AlC) and B12C12 (BC) nanocages toward these toxic cyanide gases (C₂N₂, ClCN, and HCN), employing ωB97XD/6-31G(d, p) level. The negative adsorption energies indicated strong and stable adsorption interaction, with ClCN@BC (-23.955 kcal/mol) and HCN@AlC (-14.705 kcal/mol) exhibiting the most stable interactions. The electronic structure analysis showed a significant decrease in the energy gap, especially in ClCN@BC (4.842 eV) compared to pristine BC (5.859 eV), indicating that the electronic sensitivity increases upon gas adsorption. Thermodynamic parameters showed that most adsorption processes were spontaneous and exothermic, with negative Gibbs free energy (ΔG) and enthalpy (ΔH) values, especially for ClCN@BC and HCN@AlC. Non-covalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM) showed that the intermolecular interactions were weak, which is suitable for reversible adsorption. After adsorption, an increase in electrical conductivity values was observed, with ClCN@BC reaching the highest value of 2.99 × 1012 S/m. Moreover, C2N2@BC (4.16 × 10− 12 s) and C2N2@AlC (6.50 × 10− 11 s) both had quick recovery times, indicating that the sensors can be reset quickly. The BC systems had much better sensor responses, and ClCN@BC had the best performance (0.228). Overall, B₁₂C₁₂ predicted superior sensitivity, conductivity, and selectivity compared to Al₁₂C₁₂, highlighting its potential as a promising nanomaterial for real-time detection of cyanide-based toxic gases in industrial and environmental applications.

Graphical Abstract