(590b) Mesoscale Simulation and Experimental Study on Supported Catalysts

Supported noble metal catalysts have played an important role in the conversion of energy and resources. Computational simulations ranging from quantum chemistry density functional calculations, molecular dynamic have been widely used to investigate the reaction mechanisms and the relationship between structure and properties of nanocatalysts. During the recent years, we try to utilize the various supported catalysts for a series of electrocatalytic reactions. Especially, the synergistic effects between metal catalyst and support on these reactions have been investigated by means of the combination of density functional theory calculations and experimental methods.