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<p>In this density functional theory investigation, we explored the various adsorption sites of Ag on the surface of WTe<sub>2</sub> nanosheets to search for the most stable composites after optimization. The adsorptions of CO, NH<sub>3</sub>, NO<sub>2</sub>, and SO<sub>2</sub> gases on the pristine Ag-WTe<sub>2</sub> and Ag<sub>2</sub>O-WTe<sub>2</sub> nanosheets were comparatively examined to further discover novel types of sensor candidates for gas capturing. The adsorption energies of all gases on the modified substrates were negative and significant, implying the obvious chemisorption of gases on the Ag-WTe<sub>2</sub> and Ag<sub>2</sub>O-WTe<sub>2</sub> substrate. There are obvious overlaps of the charge accumulation and depletion regions for Ag-WTe<sub>2</sub> nanosheets, underscoring the efficient chemical interaction between Ag and WTe<sub>2</sub> nanosheets. The recovery time was also analyzed to explore the recoverability of gas sensors. We are hopeful that this research can motivate more comprehensive investigations on Ag- and Ag<sub>2</sub>O-modified WTe<sub>2</sub>-based gas sensors for CO, NH<sub>3</sub>, NO<sub>2</sub>, and SO<sub>2</sub> gas sensing.</p>

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Enhanced Sensing of CO, NH3, NO2, and SO2 Gas Molecules by Ag- and Ag2O-Modified WTe2 Nanosheets: A Comparative DFT Study

  • 期刊论文

  • 发表日期：

    2026年4月1日

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  • Ibtisam Alali,
  • Nada Alhathlaul,
  • Mha Albqmi,
  • Akhilesh Kumar Yadav,
  • Ibrahim K. Alsulami,
  • Norah Algethami,
  • Wahid Ali,
  • Zaid H. Mahmoud

摘要

In this density functional theory investigation, we explored the various adsorption sites of Ag on the surface of WTe2 nanosheets to search for the most stable composites after optimization. The adsorptions of CO, NH3, NO2, and SO2 gases on the pristine Ag-WTe2 and Ag2O-WTe2 nanosheets were comparatively examined to further discover novel types of sensor candidates for gas capturing. The adsorption energies of all gases on the modified substrates were negative and significant, implying the obvious chemisorption of gases on the Ag-WTe2 and Ag2O-WTe2 substrate. There are obvious overlaps of the charge accumulation and depletion regions for Ag-WTe2 nanosheets, underscoring the efficient chemical interaction between Ag and WTe2 nanosheets. The recovery time was also analyzed to explore the recoverability of gas sensors. We are hopeful that this research can motivate more comprehensive investigations on Ag- and Ag2O-modified WTe2-based gas sensors for CO, NH3, NO2, and SO2 gas sensing.