(84g) Computational Simulation of Supported Nanocatalysts Under Realistic Conditions

Wang, J. G., Zhejiang University of Technology
 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. However, there are still huge gaps between computational simulations and realistic experiments. During the recent years, we try to computational simulate the nanocatalysts by consideration of realistic conditions in order to reduce the pressure and materials gap.