Decoding the electronic and structural fingerprints of single-atom catalysts via DFT-assisted XANES analysis
Abstract
O. We then employ this framework to reveal the oxidation state, coordination geometry, and hydration environment of Cu single atoms supported on cyanographene and N-doped graphene, demonstrating direct correspondence between spectral signatures and atomic-scale structure. This methodology establishes a robust and transferable route for connecting XANES features with the underlying electronic and structural characteristics of SACs, thereby advancing the rational design of atomically precise catalysts.
Fields of Study & Subjects
Electrocatalysts for Energy Conversion
Ammonia Synthesis and Nitrogen Reduction
CO2 Reduction Techniques and Catalysts
Publication details
- Journal / source
- Nanoscale
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 18
- Issue
- 23
- Pages
- 12232–12241
- Publication date
- 1 January 2026
- Language
- EN