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Under the framework of density functional theory (DFT), computational analysis of Fe-doped ZnO as a sensing material has been presented in this paper. The electronic and adsorption properties, including charge transfer, density of states, adsorption energy, band structure, and recovery time, have been studied. The electrical activity of Fe-doped ZnO for the adsorption of H2S and NO2 gases has been studied. Fe–ZnO (replaced O) and Fe–ZnO (replaced Zn) were determined to have a binding energy of − 2.2 eV and − 2.6 eV, respectively, indicating that the Zn-atom replaced by the Fe atom exhibited a more stable structure. The adsorption energy for NO2 gas (− 2.72 eV) was better than that of H2S gas (− 0.55 eV). This means that the material is more effective in adsorbing NO2 gas than H2S gas. The recovery time, or the time the material took to return to its initial state after adsorption was also investigated with different temperatures for H2S–Fe–ZnO and NO2–Fe–ZnO. The band gap of 2.47 eV, 1.28 eV, 0.83 eV and 1.94 eV was calculated for ZnO, Fe–ZnO, H2S–Fe–ZnO, and NO2–Fe–ZnO, respectively. The results suggested that the material has potential for use in H2S gas sensing applications.

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DFT Investigation of Fe-Doped Zno Monolayer for Adsorption of Toxic Gases

  • 会议论文

  • 发表日期：

    2025年

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  • Bibek Chettri,
  • Pema Rinzing Bhutia,
  • Prasanna Karki,
  • Kinga Gyal Bhutia,
  • Sanat Kr. Das,
  • Pronita Chettri,
  • Bikash Sharma

摘要

Under the framework of density functional theory (DFT), computational analysis of Fe-doped ZnO as a sensing material has been presented in this paper. The electronic and adsorption properties, including charge transfer, density of states, adsorption energy, band structure, and recovery time, have been studied. The electrical activity of Fe-doped ZnO for the adsorption of H2S and NO2 gases has been studied. Fe–ZnO (replaced O) and Fe–ZnO (replaced Zn) were determined to have a binding energy of − 2.2 eV and − 2.6 eV, respectively, indicating that the Zn-atom replaced by the Fe atom exhibited a more stable structure. The adsorption energy for NO2 gas (− 2.72 eV) was better than that of H2S gas (− 0.55 eV). This means that the material is more effective in adsorbing NO2 gas than H2S gas. The recovery time, or the time the material took to return to its initial state after adsorption was also investigated with different temperatures for H2S–Fe–ZnO and NO2–Fe–ZnO. The band gap of 2.47 eV, 1.28 eV, 0.83 eV and 1.94 eV was calculated for ZnO, Fe–ZnO, H2S–Fe–ZnO, and NO2–Fe–ZnO, respectively. The results suggested that the material has potential for use in H2S gas sensing applications.