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<p>In this paper, the adsorption characteristics of metal-modified InN monolayers (Ru, Rh, Ni, Cu, Au, and Mo) on toxic gases (NO<sub>2</sub>, NO, and SO<sub>2</sub>) have been simulated using First-principles method. The results indicate that Ru and Mo have strong chemical interactions with NO<sub>2</sub>, while Ru and Rh exhibit excellent adsorption properties for NO, with adsorption energies of -3.46&#xa0;eV and -4.03&#xa0;eV, respectively. They can be considered promising candidates for adsorbents designed to remove toxic gases (NO and NO<sub>2</sub>). In the Ni-InN system for NO adsorption and the Au-InN system for SO<sub>2</sub> adsorption, there are significant changes in electronic behavior, exhibiting metallic characteristics. These systems may serve as sensors for detecting NO and SO<sub>2</sub> molecules. At the same time, strain can change the adsorption strength of the system and adjust the NO<sub>2</sub> sensing characteristics of InN. Therefore, this paper provides a feasible direction for the detection and removal of toxic gases.</p>

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Sensing characteristics of metal-modified InN monolayers for toxic gases (NO2, NO and SO2): a first–principles study

  • 期刊论文

  • 发表日期：

    2025年7月2日

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  • Shaohua Liu,
  • Mengxin Wang,
  • Jiayi Dong,
  • Zhiyong Wang

摘要

In this paper, the adsorption characteristics of metal-modified InN monolayers (Ru, Rh, Ni, Cu, Au, and Mo) on toxic gases (NO2, NO, and SO2) have been simulated using First-principles method. The results indicate that Ru and Mo have strong chemical interactions with NO2, while Ru and Rh exhibit excellent adsorption properties for NO, with adsorption energies of -3.46 eV and -4.03 eV, respectively. They can be considered promising candidates for adsorbents designed to remove toxic gases (NO and NO2). In the Ni-InN system for NO adsorption and the Au-InN system for SO2 adsorption, there are significant changes in electronic behavior, exhibiting metallic characteristics. These systems may serve as sensors for detecting NO and SO2 molecules. At the same time, strain can change the adsorption strength of the system and adjust the NO2 sensing characteristics of InN. Therefore, this paper provides a feasible direction for the detection and removal of toxic gases.