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May 2, 20264 citations

p-Band Modulation of Sn Single-Atom Catalysts via Curvature Engineering for Effective CO2 Reduction to HCOOH.

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RRRuirui RenYWYuhang WangBLBo Li

Key Points

  • The research aims to optimize CO2 reduction by enhancing the electronic structure of Sn single-atom catalysts through curvature engineering.
  • Conducted electronic structure analysis to assess the Sn p-band center modulation.
  • Examined bonding interactions between (Sn p) and (O s) as well as (Sn p) and (O p).
  • Focused on optimizing the adsorption strength of *OCHO for catalytic activity.
  • Modulating the Sn p-band center significantly improved the bonding interactions.
  • Enhanced adsorption strength of *OCHO led to better catalytic performance in CO2 reduction.
  • The findings provide theoretical guidance for designing more effective Sn-based catalysts.

Abstract

RR performance. Significantly, electronic structure analysis reveals that the upshift of the Sn p-band center strengthens the (Sn p)-(O s) bonding interaction and modulates the (Sn p)-(O p) antibonding interaction, thereby optimizing the adsorption strength of *OCHO and improving catalytic activity. These findings clarify the role of orbital-level regulation in curvature-enhanced catalysis and provide theoretical guidance for the rational design of Sn-based single-atom catalysts through curvature engineering.

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Cite This Study

Ren et al. (2026) studied this question.

synapsesocial.com/papers/69f5949771405d493afff75fhttps://doi.org/10.1021/acs.jpclett.6c00912
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