Unraveling Interfacial Electron Transfer Dynamics in Noble Metal Cocatalyst Modified Ferroelectric Photocatalysts via Nonadiabatic Molecular Dynamics Simulations

Key Points

• The central aim is to understand the dynamics of interfacial electron transfer in photocatalysts.
• Conducted nonadiabatic molecular dynamics simulations.
• Analyzed light-absorbing semiconductors modified with noble metal cocatalysts.
• Investigated the effect of modifications on efficiency for solar energy conversion.
• Identified rapid electron transfer processes with enhanced efficiency in modified photocatalysts.
• Demonstrated the role of cocatalysts in improving energy conversion dynamics.
• Highlighted key mechanisms that influence electron dynamics at interfaces.