In line with the national development plan’s goals of “Peak Carbon Dioxide Emissions” and “Carbon Neutrality”, efforts are dedicated to research in electrochemical catalysis within the application of green energy, such as hydrogen energy. By integrating advanced characterization techniques with artificial intelligence models to identify catalytic sites, we aim to elucidate reaction mechanisms and optimize catalyst design. The research includes the creation of novel catalysts, their large-scale preparation, and industrial applications.