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<p>In this study, we investigated the role of dopant co-substitution on the SnO<sub>2</sub> (110) surface for enhanced formaldehyde sensing. Using density functional theory (DFT), we examine the effects of simultaneous Pt, Pd, and Ni doping on the adsorption behaviour of formaldehyde, focusing on a bidentate-tilted gas configuration. Calculations were performed on both surface and subsurface layers. Our results show that co-substitution involving Pt and Pd or Pt and Pt in subsequent layers significantly enhances the adsorption energy compared to single-layer doping. Bader charge analysis and charge density difference plots reveal modified charge transfer dynamics and the presence of adsorbate–surface interactions. The density of states analysis further confirms the introduction of new electronic states contributing to improved adsorption. Recovery times were calculated to be within 7.63–9.72&#xa0;s, indicating a moderate desorption time for the formaldehyde molecule from the surface. These findings offer useful insights into how dopant combinations can influence gas adsorption behaviour, potentially aiding the design of more effective SnO<sub>2</sub>-based sensors.</p>

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Impact of dopant synergistic effects on SnO2 (110) surface and sub-surface layers for enhanced bidentate formaldehyde adsorption: a DFT study

  • 期刊论文

  • 发表日期：

    2025年6月20日

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  • Shaheen Gulshanah,
  • Ayon Bhattacharjee

摘要

In this study, we investigated the role of dopant co-substitution on the SnO2 (110) surface for enhanced formaldehyde sensing. Using density functional theory (DFT), we examine the effects of simultaneous Pt, Pd, and Ni doping on the adsorption behaviour of formaldehyde, focusing on a bidentate-tilted gas configuration. Calculations were performed on both surface and subsurface layers. Our results show that co-substitution involving Pt and Pd or Pt and Pt in subsequent layers significantly enhances the adsorption energy compared to single-layer doping. Bader charge analysis and charge density difference plots reveal modified charge transfer dynamics and the presence of adsorbate–surface interactions. The density of states analysis further confirms the introduction of new electronic states contributing to improved adsorption. Recovery times were calculated to be within 7.63–9.72 s, indicating a moderate desorption time for the formaldehyde molecule from the surface. These findings offer useful insights into how dopant combinations can influence gas adsorption behaviour, potentially aiding the design of more effective SnO2-based sensors.