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<p>Developing efficient sensing materials is crucial for detecting toxic chemicals. The adsorption behavior of two volatile organic compounds (VOCs), methyl thiocyanate (C<sub>2</sub>NH<sub>3</sub>S) and S-methyl thioacetate (C<sub>3</sub>H<sub>6</sub>OS) was explored on M-decorated (M=Li, Mg) antimonene using DFT calculations. The AIMD results show that the decorated atoms strongly bind to the surface and do not desorb at 300&#xa0;K. Li-Sb exhibits metallic characteristics. Mg-Sb is a small band gap semiconductor. Decoration of Li/Mg did not induce magnetism in antimonene. The adsorption strength and mechanism were analyzed using adsorption energy (<i>E</i><sub>ads</sub>), orbital distribution, Bader charge, charge density difference (CDD), and electron localized function (ELF). The results showed that the given VOCs are physically adsorbed on pristine antimonene. Chemical adsorption was observed on both Li-Sb and Mg-Sb with <i>E</i><sub>ads</sub> of −1.0&#xa0;eV for both molecules on Li-Sb and − 0.72&#xa0;eV on Mg-Sb, respectively. The adsorption energy of the VOCs is sensitive to decoration concentration and is enhanced when four Li/Mg atoms are used. The VOCs interact with the adsorbent through the M–X (X=N, O) bridge, drain significant charge from the surface due to sp-hybridization, and act as charge acceptors. The ELF and Bader charge analysis showed ionic bonding between the M-atom of the surface and the X-atom of the VOCs. The results promise the usefulness of M-Sb for detecting given VOCs.</p>

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Enhanced Sensing of S-VOCs on M-decorated (M=Li, Mg) Antimonene: DFT Insights

  • 期刊论文

  • 发表日期：

    2025年6月10日

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  • Iltaf Muhammad,
  • Zhao Yu,
  • Muhammad Mushtaq,
  • Zhang Leilei,
  • Muhammad Abdul Rauf Khan,
  • Norah Algethami,
  • Amel Laref,
  • N. M. A. Hadia,
  • Shaimaa A. M. Abdelmohsen,
  • Meznah M. Alanazi,
  • Asad Mahmood

摘要

Developing efficient sensing materials is crucial for detecting toxic chemicals. The adsorption behavior of two volatile organic compounds (VOCs), methyl thiocyanate (C2NH3S) and S-methyl thioacetate (C3H6OS) was explored on M-decorated (M=Li, Mg) antimonene using DFT calculations. The AIMD results show that the decorated atoms strongly bind to the surface and do not desorb at 300 K. Li-Sb exhibits metallic characteristics. Mg-Sb is a small band gap semiconductor. Decoration of Li/Mg did not induce magnetism in antimonene. The adsorption strength and mechanism were analyzed using adsorption energy (Eads), orbital distribution, Bader charge, charge density difference (CDD), and electron localized function (ELF). The results showed that the given VOCs are physically adsorbed on pristine antimonene. Chemical adsorption was observed on both Li-Sb and Mg-Sb with Eads of −1.0 eV for both molecules on Li-Sb and − 0.72 eV on Mg-Sb, respectively. The adsorption energy of the VOCs is sensitive to decoration concentration and is enhanced when four Li/Mg atoms are used. The VOCs interact with the adsorbent through the M–X (X=N, O) bridge, drain significant charge from the surface due to sp-hybridization, and act as charge acceptors. The ELF and Bader charge analysis showed ionic bonding between the M-atom of the surface and the X-atom of the VOCs. The results promise the usefulness of M-Sb for detecting given VOCs.