Single-atom loaded BTEA-COF for enhanced visible-light photocatalytic H 2 production: insights from first-principles and real-time TDDFT calculations
Abstract
O@Pt/BTEA-COF interface reveal the femtosecond-scale dynamics of water photolysis. The process is dominated by electron transfer from the Pt/BTEA-COF system to the adsorbed water molecule, facilitating O-H bond cleavage at ∼30 fs. The Pt atom acts as a dual-function charge pump, mediating both electron and hole transfer. These findings provide fundamental insights into the superior activity of single-atom catalysts and establish design principles for developing high-efficiency COF-based photocatalytic systems.
Fields of Study & Subjects
Advanced Photocatalysis Techniques
Covalent Organic Framework Applications
TiO2 Photocatalysis and Solar Cells
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Volume
- 28
- Issue
- 10
- Pages
- 6533–6539
- Publication date
- 1 January 2026
- Language
- EN