Single-atom loaded BTEA-COF for enhanced visible-light photocatalytic H2 production: Insights from first-principles and real-time TDDFT calculations

Key Points

• This study aims to uncover the mechanisms of visible-light-driven H2 production using BTEA-COF loaded with transition metals.
• Utilized first-principles calculations to analyze BTEA-COF structure and properties.
• Employed real-time time-dependent density functional theory (rt-TDDFT) for detailed mechanism insights.
• Examined 11 different transition-metal loaded configurations.
• Identified optimal transition metal for H2 production enhancement.
• Showed significant improvement in photocatalytic activity under visible light.
• Demonstrated feasible pathways for H2 generation through electron excitation processes.