p-Band Modulation of Sn Single-Atom Catalysts via Curvature Engineering for Effective CO <sub>2</sub> Reduction to HCOOH
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.
Authors
- Ruirui Ren
- Huitao Fan
- Hao Li
- Yuhang Wang
- Bo Li
Institutions
- Tohoku University (JP)
- Nanyang Normal University (CN)
- Pharmaceutical Biotechnology (Czechia) (CZ)
- Institute for Materials Research, Tohoku University
Publication Details
- Journal
- The Journal of Physical Chemistry Letters
- Published
- 2026-04-30
- DOI
- https://doi.org/10.1021/acs.jpclett.6c00912
- Primary Topic
- CO2 Reduction Techniques and Catalysts
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Japan Society for the Promotion of Science