What are Some Successful Applications of DFT in Catalysis?
DFT has been successfully applied to various catalytic systems, including the study of heterogeneous catalysis on metal surfaces, homogeneous catalysis involving transition metal complexes, and the design of single-atom catalysts. For example, DFT has been instrumental in understanding the mechanism of ammonia synthesis on iron-based catalysts and the development of platinum-based catalysts for hydrogen fuel cells.
