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<p>This work focuses on investigating the properties of single transition metal (TM) atoms decorated on SnO<sub>2</sub> (110) surface through density functional theory (DFT), specifically for CO catalytic oxidation. The analysis reveals that the H<sub>l</sub> site offers the optimal adsorption site on SnO<sub>2</sub> (110) surface. The negative binding energies (<i>BE</i>s) suggest that TM/SnO<sub>2</sub> single-atom catalysts (SACs) are thermodynamically stable. Among the catalysts examined, the Pt atom stands out due to its d-band center (ε<sub>d</sub>), which facilitates charge transfer and enhances its catalytic activity. Furthermore, the Pt/SnO<sub>2</sub> SAC successfully facilitates the CO oxidation process, primarily through the Langmuir–Hinshelwood (L–H) mechanism as demonstrated by mechanistic exploration. These findings deepen the theoretical knowledge of metal-support interactions and underscore the promise of SnO<sub>2</sub>-based SACs in CO oxidation applications.</p>

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Theoretical screening of SnO2-based single-atom catalysts for CO oxidation reaction

  • 期刊论文

  • 发表日期：

    2025年3月10日

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  • Wei Tan,
  • Xuandong Li,
  • Xin Li

摘要

This work focuses on investigating the properties of single transition metal (TM) atoms decorated on SnO2 (110) surface through density functional theory (DFT), specifically for CO catalytic oxidation. The analysis reveals that the Hl site offers the optimal adsorption site on SnO2 (110) surface. The negative binding energies (BEs) suggest that TM/SnO2 single-atom catalysts (SACs) are thermodynamically stable. Among the catalysts examined, the Pt atom stands out due to its d-band center (εd), which facilitates charge transfer and enhances its catalytic activity. Furthermore, the Pt/SnO2 SAC successfully facilitates the CO oxidation process, primarily through the Langmuir–Hinshelwood (L–H) mechanism as demonstrated by mechanistic exploration. These findings deepen the theoretical knowledge of metal-support interactions and underscore the promise of SnO2-based SACs in CO oxidation applications.