Physics Colloquium: Tao Cheng
Dr. Tao Cheng from CalTech will the featured speaker at an upcoming Department of Physics and Astronomy colloquium. His talk is titled, "Understanding Electrochemistry from Atomic Scale: Application of Computational Experiment in Carbon Dioxide Reduction and Oxygen Reduction."
Atomic scale simulation is of great help in extending our understanding about reaction mechanism by providing in situ; atomic details during the reaction. However, the time scale and size scale of computational experiment is far beyond the capacity of brute force simulation. In this work, we combined quantum mechanics (QM) calculations with advanced sampling method (metadynamics, thermal integration and accelerate molecular dynamics) and empirical molecule mechanic (MM) to drive the chemical reactions and reach nanoparticle catalysis in realistic scale, which enables simulation of electrochemistry reaction at electrolyte/electrode interface. Taking carbon dioxide reaction (CO2RR) and oxygen reduction reaction (ORR) as examples, we demonstrated that "computational experiment" can reveal the mystery and provide new insight about the electrochemical reaction by giving the panorama of a complete reaction map. Moreover, taking the knowledge we learned from the simulation as a guideline, it is possible to design new catalysis before the experiment and finally synthesize it by closely collaborating with experiments.
There will be refreshments starting at 3:30 p.m.
This event is free and open to the public.
Department of Physics and Astronomy