Computer-Aided Design of Two-Dimensional Electrochemical Catalysts for Nitrogen Reduction Reaction

Conversion of biomass to high-value carbon materials is a promising method to realize sustainable development with less energy input and greenhouse gas emission, which is critical to solve energy crisis and environmental pollution. Computational simulation, especially machine learning, could predict reaction process and material properties accurately without experimental effort and time, which is a novel method to design new materials and investigate reaction mechanism. My research project is essential to promote novel high-value material design and application, deeply understanding underlying mechanism of energy conversion.