Strong Metal–Support Interaction Facilitates the Separation of Electron–Hole Pairs at Au13/BiOCl Interface: Insight from Quantum Dynamics

Focusing on Au13/BiOCl, we investigated the effects of the metal–support interaction (MSI) on the photogenerated charge carrier separation using nonadiabatic molecular dynamic simulations combined with time-domain density functional theory. Our results show that the time scales of electron transfer from the Au13 cluster to BiOCl are distinct depending on the intensity of MSI. Oxygen vacancy (OV) can enhance the interaction between the Au13 cluster and BiOCl, leading to a stronger nonadiabatic (NA) coupling in Au13/BiOCl with an OV system compared to that in a pristine Au13/BiOCl system. The time scale of electron transfer in Au13/BiOCl with the OV system is reduced by a factor of 1.65 compared to that of the pristine Au13/BiOCl system. Our study suggests that the electron transfer can be facilitated by enhancing the MSI and provides valuable principles for the design of high-performance photocatalysts.