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<p>Monitoring nitrogen mustard (NM) and sulfur mustard (SM), highly toxic chemical threat agents, is critically important for public health and environmental protection. Despite considerable research efforts, there remains a pressing need for efficient, selective, and rapid nanoscale sensors with enhanced sensitivity and fast recovery times. To address this gap, we applied density functional theory (DFT) along with B3LYP-D3/6-31G(d,p) functional to examine how BeO and Cu-doped BeO nanorings perform in adsorbing chemical warfare agents NM and SM. We calculated different parameters like adsorption energy (E<sub>ads</sub>), frontier molecular orbitals (FMOs), density of states (DOS), non-covalent interaction (NCI), electrical conductivity, work function, recovery time and sensing response. All the studied complexes have negative adsorption energies in the range of -7.456&#xa0;kcal/mol to -22.967&#xa0;kcal/mol. There is also a significant reduction of energy gap after the adsorption of NM and SM on pristine and Cu-doped BeO. SM-S@O-BeO has the lowest energy gap of 6.265&#xa0;eV among BeO-based systems and NM-N@Cu-CuBeO has the decreased energy gap of 2.391&#xa0;eV among CuBeO-based complexes. The electrical conductivity measurements showed CuBeO-based systems to have higher conductivity at 4.90 × 10<sup>12</sup> S/m for NM-N@Cu-CuBeO than BeO with 2.24 × 10<sup>12</sup> S/m for SM-S@O-BeO, thus improving their electronic performance. The recovery time calculations showed SM-Cl@Be-BeO had the briefest recovery period at 8.30 × 10<sup>–11</sup>&#xa0;s which enables efficient real-time sensing. The sensitivity analysis revealed that SM-S@O-BeO demonstrated superior performance with a sensitivity of 0.342 among BeO systems because of its ideal combination of robust adsorption and swift recovery. NM-N@Cu-CuBeO had the highest sensing response of 0.119 among CuBeO systems. BeO-based systems demonstrated superior sensing response compared to CuBeO-based materials according to comparative analysis results, which makes them suitable for detecting both NM and SM. The research delivers essential understanding toward developing nanomaterials that can detect toxic gases through rational design. Future investigations should prioritize experimental validation and development of BeO-based nanosensors for real-time environmental monitoring and defense applications, advancing both public safety and environmental protection.</p> Graphical Abstract <p></p>

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First Theoretical Framework of Pristine and Cu-Doped Be₁₀O₁₀ Nanorings for Sensing, and Removal of Toxic Sulfur- and Nitrogen-Mustard Compounds: Toward Advanced Nanosensors for Public Health and Environmental Protection

  • 期刊论文

  • 发表日期：

    2025年9月4日

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  • Hafiz Ali Rizwan,
  • Muhammad Usman Khan,
  • Abida Anwar,
  • Nora Hamad Al-Shaalan,
  • Sarah Alharthi,
  • Mohammed A. Amin,
  • Muhammad Ramzan Saeed Ashraf Janjua,

摘要

Monitoring nitrogen mustard (NM) and sulfur mustard (SM), highly toxic chemical threat agents, is critically important for public health and environmental protection. Despite considerable research efforts, there remains a pressing need for efficient, selective, and rapid nanoscale sensors with enhanced sensitivity and fast recovery times. To address this gap, we applied density functional theory (DFT) along with B3LYP-D3/6-31G(d,p) functional to examine how BeO and Cu-doped BeO nanorings perform in adsorbing chemical warfare agents NM and SM. We calculated different parameters like adsorption energy (Eads), frontier molecular orbitals (FMOs), density of states (DOS), non-covalent interaction (NCI), electrical conductivity, work function, recovery time and sensing response. All the studied complexes have negative adsorption energies in the range of -7.456 kcal/mol to -22.967 kcal/mol. There is also a significant reduction of energy gap after the adsorption of NM and SM on pristine and Cu-doped BeO. SM-S@O-BeO has the lowest energy gap of 6.265 eV among BeO-based systems and NM-N@Cu-CuBeO has the decreased energy gap of 2.391 eV among CuBeO-based complexes. The electrical conductivity measurements showed CuBeO-based systems to have higher conductivity at 4.90 × 1012 S/m for NM-N@Cu-CuBeO than BeO with 2.24 × 1012 S/m for SM-S@O-BeO, thus improving their electronic performance. The recovery time calculations showed SM-Cl@Be-BeO had the briefest recovery period at 8.30 × 10–11 s which enables efficient real-time sensing. The sensitivity analysis revealed that SM-S@O-BeO demonstrated superior performance with a sensitivity of 0.342 among BeO systems because of its ideal combination of robust adsorption and swift recovery. NM-N@Cu-CuBeO had the highest sensing response of 0.119 among CuBeO systems. BeO-based systems demonstrated superior sensing response compared to CuBeO-based materials according to comparative analysis results, which makes them suitable for detecting both NM and SM. The research delivers essential understanding toward developing nanomaterials that can detect toxic gases through rational design. Future investigations should prioritize experimental validation and development of BeO-based nanosensors for real-time environmental monitoring and defense applications, advancing both public safety and environmental protection.

Graphical Abstract