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<p>We combine density functional theory simulations and sensing experiments to evaluate the gas detection performance of two transition metals dichalcogenides MoS<sub>2</sub> and WS<sub>2</sub>. Specifically, we examine their sensitivity, detectivity, response and recovery times towards carbon dioxide (CO<sub>2</sub>), and carbon monoxide (CO). Our DFT simulations reveal remarkable sensing properties of WS<sub>2</sub> to both CO and CO<sub>2</sub>, demonstrated by high adsorption energies of– 11.4 meV and– 12 meV respectively, compared to– 5 meV and– 0.6 meV for MoS<sub>2</sub>. Subsequently, our sensing experiments further validate the theoretical predictions, demonstrating the superior gas sensing performance of WS<sub>2</sub> towards CO<sub>2</sub> and CO, exhibiting high recovery and response times of 4.4&#xa0;s and 9&#xa0;s, for CO<sub>2</sub> and 9&#xa0;s and 18&#xa0;s for CO. Our comparative study underscores the potential of WS<sub>2</sub> and MoS<sub>2</sub> in advancing gas sensing technologies and offers valuable insights for further developments in environmental monitoring applications.</p>

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Gas sensing capabilities of MoS2 and WS2: theoretical and experimental study

  • 期刊论文

  • 发表日期：

    2025年1月7日

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  • M. Alqaydi,
  • A. Kotbi,
  • N. S. Rajput,
  • A. Bouchalkha,
  • Y. Gagou,
  • M. El Marssi,
  • C. Kasmi,
  • M. Jouiad

摘要

We combine density functional theory simulations and sensing experiments to evaluate the gas detection performance of two transition metals dichalcogenides MoS2 and WS2. Specifically, we examine their sensitivity, detectivity, response and recovery times towards carbon dioxide (CO2), and carbon monoxide (CO). Our DFT simulations reveal remarkable sensing properties of WS2 to both CO and CO2, demonstrated by high adsorption energies of– 11.4 meV and– 12 meV respectively, compared to– 5 meV and– 0.6 meV for MoS2. Subsequently, our sensing experiments further validate the theoretical predictions, demonstrating the superior gas sensing performance of WS2 towards CO2 and CO, exhibiting high recovery and response times of 4.4 s and 9 s, for CO2 and 9 s and 18 s for CO. Our comparative study underscores the potential of WS2 and MoS2 in advancing gas sensing technologies and offers valuable insights for further developments in environmental monitoring applications.