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<p>In this work, the interactions of ethylene oxide (C<sub>2</sub>H<sub>4</sub>O) molecule over the MoS<sub>2</sub> monolayers functionalized with different clusters of Ag atoms were investigated using density functional theory outlook. Our obtained results confirmed that Ag cluster–modified MoS<sub>2</sub> nanosheets had excellent adsorption capacity for ethylene oxide molecules. The variations in the electronic properties were explained based on the band structure and charge density redistribution analyses. Our charge density distribution calculations represented the large collection of atomic charges above the adsorbed molecules. By plotting the projected density of states, we described the interaction occurred between the oxygen atoms of ethylene oxide molecules and Ag clusters. Adsorption distance, energies, angles, and other structural factors were also calculated for describing the results. Therefore, based on our results, we can propose the Ag cluster–modified MoS<sub>2</sub> systems as effective ethylene oxide (C<sub>2</sub>H<sub>4</sub>O) detection devices for real phase applications.</p>

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Surface engineering of MoS2 nanosheets by silver (Agn) nanoclusters to enhance the adsorption and gas sensing performance: a DFT study

  • 期刊论文

  • 发表日期：

    2025年3月4日

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  • Rafid Jihad Albadr,
  • Waam Mohammed Taher,
  • Mariem Alwan,
  • Soumya V. Menon,
  • Mamata Chahar,
  • Rajni Verma,
  • Abhayveer Singh,
  • M. Ravi Kumar,
  • Mahmood Jasem Jawad,
  • Hiba Mushtaq,
  • Muhamed alfouroon

摘要

In this work, the interactions of ethylene oxide (C2H4O) molecule over the MoS2 monolayers functionalized with different clusters of Ag atoms were investigated using density functional theory outlook. Our obtained results confirmed that Ag cluster–modified MoS2 nanosheets had excellent adsorption capacity for ethylene oxide molecules. The variations in the electronic properties were explained based on the band structure and charge density redistribution analyses. Our charge density distribution calculations represented the large collection of atomic charges above the adsorbed molecules. By plotting the projected density of states, we described the interaction occurred between the oxygen atoms of ethylene oxide molecules and Ag clusters. Adsorption distance, energies, angles, and other structural factors were also calculated for describing the results. Therefore, based on our results, we can propose the Ag cluster–modified MoS2 systems as effective ethylene oxide (C2H4O) detection devices for real phase applications.