p-Band Modulation of Sn Single-Atom Catalysts via Curvature Engineering for Effective CO 2 Reduction to HCOOH
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.
Fields of Study & Subjects
CO2 Reduction Techniques and Catalysts
Carbon dioxide utilization in catalysis
Catalysts for Methane Reforming
Publication details
- Journal / source
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Volume
- 17
- Issue
- 19
- Pages
- 5583–5590
- Publication date
- 30 April 2026
- Language
- EN