In the science of photocatalysis, utilizing various light sources to regulate light-matter interaction to address energy shortages and environmental pollution has aroused great interest. Notably, ultrashort laser pulse, which can precisely control the vibration, breakage and formation of chemical bonds on the femtosecond time scale, is certainly regarded as an innovative means for exploring ultrafast dynamics in photochemistry. Although the macroscopic chemical reaction and the generation of the product normally occur in the millisecond time scale, it is the ultrafast electron motion in the chemical bond that triggers and further determines the reaction pathway and the outcome. Understanding the ultrafast electron and structure dynamics microscopically is thus of great importance to observe, trace, steer, and control the chemical reaction in high-efficiency and cost-effective photocatalysts, especially for single-atom photocatalysts, which have received tremendous and continuous attention in the field of energy and materials science.
In this project, we will aim to investigate the laser pulse-induced ultrafast electronic and structural dynamics of photocatalysts based on nanomaterials (such as two-dimensional (2D) materials, oxides, or cluster) for applications in water splitting and CO2 reduction at the microscopic scale. The project will employ state-of-the-art real-time time-dependent density functional theory (rt-TDDFT) and ab initio non-adiabatic molecular dynamics (NAMD) theory (surface hopping and Ehrenfest dynamics), to explore the ultrafast catalytic processes occurring in photocatalytic materials.
Publications of the research group relevant to the topic: