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<p>Density functional theory calculations were employed to survey the impacts of binding of noble metals including Ir, Os and Pt atoms on the surface of silicene nanosheets. Afterwards, the adsorption of N containing N<sub>2</sub>O, NH<sub>3</sub> and NO<sub>2</sub> molecules on the Pt modified silicene substrates was investigated by examining the parameters like adsorption energies, charge density difference, energy band plots, and so on. Strong chemical bonding occurs between these noble metals and the Si atoms, as confirmed by the charge density difference profiles. Our target N<sub>2</sub>O, NH<sub>3</sub> and NO<sub>2</sub> gas molecules show strong chemical reaction with the Pt modified silicene substrates, as evidenced by the substantial adsorption energies. This strong reaction manifests the great affinity of Pt modified silicene for adsorbing N<sub>2</sub>O, NH<sub>3</sub> and NO<sub>2</sub> molecules. Theoretical insights of this work can provide helpful guidance for the experimentalists to prepare robust gas sensors using the noble metal modified silicene systems.</p>

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Adsorption of N containing gas molecules on the noble metal (Ir, Os and Pt) modified silicene nanosheets: a theoretical study using DFT and electron density simulations

  • 期刊论文

  • 发表日期：

    2026年3月26日

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  • Qamar Abuhassan,
  • Ahmed Aldulaimi,
  • Omayma salim waleed,
  • PadmaPriya G,
  • Supriya S,
  • Subhashree Ray,
  • Renu Sharma,
  • Saodatkhon Ibragimova,
  • Z. Saripova,
  • Doniyor Jumanazarov,
  • Aseel Smerat

摘要

Density functional theory calculations were employed to survey the impacts of binding of noble metals including Ir, Os and Pt atoms on the surface of silicene nanosheets. Afterwards, the adsorption of N containing N2O, NH3 and NO2 molecules on the Pt modified silicene substrates was investigated by examining the parameters like adsorption energies, charge density difference, energy band plots, and so on. Strong chemical bonding occurs between these noble metals and the Si atoms, as confirmed by the charge density difference profiles. Our target N2O, NH3 and NO2 gas molecules show strong chemical reaction with the Pt modified silicene substrates, as evidenced by the substantial adsorption energies. This strong reaction manifests the great affinity of Pt modified silicene for adsorbing N2O, NH3 and NO2 molecules. Theoretical insights of this work can provide helpful guidance for the experimentalists to prepare robust gas sensors using the noble metal modified silicene systems.