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<p>Carbon-containing organic molecules like CH<sub>2</sub>Cl<sub>2</sub>, CHCl<sub>3</sub> and CH<sub>4</sub> are three gases produced in the various fields of industry and technology. Utilizing density functional theory (DFT) calculations, this study employs the Os<sub>4</sub> and Ru<sub>4</sub> cluster functionalized BSe monolayers with enhanced adsorption capability to examine the gas sensitivity features of Os<sub>4</sub>-BSe and Ru<sub>4</sub>-BSe nanosheets towards CH<sub>2</sub>Cl<sub>2</sub>, CHCl<sub>3</sub> and CH<sub>4</sub> molecules. The results indicate that the final structures of Os<sub>4</sub>-BSe and Ru<sub>4</sub>-BSe substrates are stable with negative binding energies. Compared with the pristine BSe monolayer, the gas adsorption capability of the modified nanosheets is significantly improved, and the adsorption distance is extremely decreased. Thus, modification of Os<sub>4</sub> and Ru<sub>4</sub> clusters increases the gas sensitivity of BSe nanosheets for CH<sub>2</sub>Cl<sub>2</sub>, CHCl<sub>3</sub> and CH<sub>4</sub> molecules. Our findings offer new ideas for the application of cluster decorated models of BSe nanosheets for sensing of industrial gas molecules.</p>

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DFT-D3 investigation of the adsorption of methane and haloalkanes (CH2Cl2, CHCl3) on the Osmium and Ruthenium cluster doped BSe nanosheets: Implications for promising sensors

  • 期刊论文

  • 发表日期：

    2026年3月30日

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  • Qamar Abuhassan,
  • Ghada Al-Assi,
  • Ahmed Aldulaimi,
  • Praharshkumar B. Raj,
  • Subbulakshmi Ganesan,
  • Subhashree Ray,
  • Saodatkhon Ibragimova,
  • Z. Saripova,
  • Doniyor Jumanazarov,
  • Varagunapandiyan Natarajan,
  • Saiful Islam

摘要

Carbon-containing organic molecules like CH2Cl2, CHCl3 and CH4 are three gases produced in the various fields of industry and technology. Utilizing density functional theory (DFT) calculations, this study employs the Os4 and Ru4 cluster functionalized BSe monolayers with enhanced adsorption capability to examine the gas sensitivity features of Os4-BSe and Ru4-BSe nanosheets towards CH2Cl2, CHCl3 and CH4 molecules. The results indicate that the final structures of Os4-BSe and Ru4-BSe substrates are stable with negative binding energies. Compared with the pristine BSe monolayer, the gas adsorption capability of the modified nanosheets is significantly improved, and the adsorption distance is extremely decreased. Thus, modification of Os4 and Ru4 clusters increases the gas sensitivity of BSe nanosheets for CH2Cl2, CHCl3 and CH4 molecules. Our findings offer new ideas for the application of cluster decorated models of BSe nanosheets for sensing of industrial gas molecules.