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<p>The adsorption of hazardous volatile organic compounds (VOCs) such as trichloroethylene and tetrachloroethylene is critical for environmental safety and public health. The present study investigates the potential application of hydrogenated β-phosphogalinane nanosheet, a novel 2D buckled material composed of alternating phosphorus and gallium atoms for the adsorption of trichloroethylene and tetrachloroethylene. Using first-principles density functional theory (DFT) calculations, the adsorption behaviour is systematically analysed, Mulliken charge transfer mechanisms, electronic property modulations of β-phosphogalinane upon interaction with the above VOCs at hollow, parallel, and valley site orientations are explored and reported. The calculated adsorption energies range from − 0.307&#xa0;eV to − 0.525&#xa0;eV, confirming physisorption, which is suitable for sensor reusability. Notably, a maximum bandgap reduction of ~ 68.96% (from 3.38&#xa0;eV to 1.05&#xa0;eV) is observed in the parallel configurations, accompanied by charge transfer values up to − 0.328 e. These results highlight high sensitivity and fast recovery characteristics, demonstrating that β-phosphogalinane nanosheets are promising candidates for the detection of toxic trichloroethylene and tetrachloroethylene.</p>

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First-principles study of β-phosphogalinane nanosheet for sensing trichloroethylene and tetrachloroethylene

  • 期刊论文

  • 发表日期：

    2026年3月17日

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  • M. S. Jyothi,
  • V. Nagarajan,
  • R. Chandiramouli

摘要

The adsorption of hazardous volatile organic compounds (VOCs) such as trichloroethylene and tetrachloroethylene is critical for environmental safety and public health. The present study investigates the potential application of hydrogenated β-phosphogalinane nanosheet, a novel 2D buckled material composed of alternating phosphorus and gallium atoms for the adsorption of trichloroethylene and tetrachloroethylene. Using first-principles density functional theory (DFT) calculations, the adsorption behaviour is systematically analysed, Mulliken charge transfer mechanisms, electronic property modulations of β-phosphogalinane upon interaction with the above VOCs at hollow, parallel, and valley site orientations are explored and reported. The calculated adsorption energies range from − 0.307 eV to − 0.525 eV, confirming physisorption, which is suitable for sensor reusability. Notably, a maximum bandgap reduction of ~ 68.96% (from 3.38 eV to 1.05 eV) is observed in the parallel configurations, accompanied by charge transfer values up to − 0.328 e. These results highlight high sensitivity and fast recovery characteristics, demonstrating that β-phosphogalinane nanosheets are promising candidates for the detection of toxic trichloroethylene and tetrachloroethylene.