Abstract: Given the traditional experimental teaching for the synthesis of CO₂ reduction photocatalyst has not yet fully enabled students to understand the photocatalytic reduction process, and failed to get in touch with the latest frontiers of scientific research. In this paper, a virtual simulation experiment of CO₂ reduction photocatalyst based on high-throughput screening and property analysis is developed. A multi-functional virtual simulation platform with full participation, timely information feedback and operation guidance is provided for students. The method significantly reduces the time cost of the experiment and greatly enhances the experimental efficiency. This virtual simulation has successfully captured students’ interest from both scientific and innovative perspectives, and has achieved excellent outcomes following implementation.

Key words: Virtual simulation, Photocatalysis, High throughput screening, The first principle calculation