(84g) Computational Simulation of Supported Nanocatalysts Under Realistic Conditions
AIChE Annual Meeting
2017
2017 Annual Meeting
Engineering Sciences and Fundamentals
Molecular Simulation of Surface, Interface and Confinement Effects - In Honor of Keith Gubbins' 80th Birthday I (Invited Talks)
Monday, October 30, 2017 - 9:54am to 10:13am
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.