Design of bimetallic single-atom catalysts and theoretical study of CO<sub>2</sub> reduction reaction
Co x Fe 3− x SACs efficiently produce HCOOH. DFT shows Co 1 Fe 2 has optimal activity/selectivity at Fe sites, with the lowest *CO 2 → *OCOH barrier (0.51 eV). Fe incorporation tunes electronic structure, suppresses HER, and enhances intermediate adsorption.
Authors
- Guiling Zhang (ORCID: https://orcid.org/0000-0003-3413-5926)
- Zhao‐Di Yang (ORCID: https://orcid.org/0000-0003-4872-086X)
- Yang Liu (ORCID: https://orcid.org/0000-0003-0042-5183)
Institutions
- Heilongjiang University (CN)
Publication Details
- Journal
- New Journal of Chemistry
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5nj02459e
- Primary Topic
- CO2 Reduction Techniques and Catalysts
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Natural Science Foundation of China