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<p>This study explores the sensing capabilities of novel Pt<sub>n</sub> cluster decorated BC<sub>3</sub> monolayers for detecting gas molecules including SO<sub>2</sub>, SO<sub>3</sub>, NO<sub>2</sub> and CO<sub>2</sub>. Adsorption of these molecules on the Pt<sub>3</sub> nanocluster decorated BC<sub>3</sub> nanosheets was examined using the density functional theory approach. After structural optimization, SO<sub>2</sub>, SO<sub>3</sub> and NO<sub>2</sub> molecules are tightly adsorbed through oxygen sites. The CO<sub>2</sub> molecule also displays strong adsorption through both carbon and oxygen sides. By analyzing the relaxed structures, we have calculated the geometric and electronic properties like adsorption distances/energies, band structures and electron density differences. The most negative adsorption energy in Pt<sub>3</sub> cluster decorated BC<sub>3</sub> nanosheets specifies the strongest adsorption of molecules on the hybrid systems compared with pristine BC<sub>3</sub>. The strong interaction between the oxygen atom of gas molecules and the Pt atoms was fully described by the state density and charge density difference maps. These findings propose that novel BC<sub>3</sub>/Pt<sub>3</sub> nanocluster systems are worthy candidates for use in trapping SO<sub>2</sub>, SO<sub>3</sub>, NO<sub>2</sub> and CO<sub>2</sub> molecules.</p>

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Theoretical study of the Ptn (n = 1–4) nanoparticle functionalized BC3 nanosheets and their effects on the adsorption and sensing of SOx, CO2 and NO2 molecules

  • 期刊论文

  • 发表日期：

    2025年11月25日

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  • Qamar Abuhassan,
  • Ahmed Aldulaimi,
  • Omayma Salim Waleed,
  • G. PadmaPriya,
  • S. Supriya,
  • Subhashree Ray,
  • Renu Sharma,
  • Saodatkhon Ibragimova,
  • Zulfiya Sharipova,
  • Doniyor Jumanazarov,
  • Aseel Smerat

摘要

This study explores the sensing capabilities of novel Ptn cluster decorated BC3 monolayers for detecting gas molecules including SO2, SO3, NO2 and CO2. Adsorption of these molecules on the Pt3 nanocluster decorated BC3 nanosheets was examined using the density functional theory approach. After structural optimization, SO2, SO3 and NO2 molecules are tightly adsorbed through oxygen sites. The CO2 molecule also displays strong adsorption through both carbon and oxygen sides. By analyzing the relaxed structures, we have calculated the geometric and electronic properties like adsorption distances/energies, band structures and electron density differences. The most negative adsorption energy in Pt3 cluster decorated BC3 nanosheets specifies the strongest adsorption of molecules on the hybrid systems compared with pristine BC3. The strong interaction between the oxygen atom of gas molecules and the Pt atoms was fully described by the state density and charge density difference maps. These findings propose that novel BC3/Pt3 nanocluster systems are worthy candidates for use in trapping SO2, SO3, NO2 and CO2 molecules.