Dr. Mo's research focuses on developing and utilizing computational modeling and simulation techniques to address the materials challenges in energy systems and to design advanced materials for the next generation energy application. Dr. Mo's group leverages an array of computational techniques to design materials with desirable properties. Designing materials by computation can significantly speed up the innovation and the development of new materials. Dr. Mo's group also develop advanced computational techniques for materials simulations across length and time scales. These techniques are used to investigate the effects of nanostructures and surfaces/interfaces on the properties and performance of materials. The overall goal of Dr. Mo's research is to enable the computational design of materials from atomistic scale to nanoscale.
Currently Dr.Mo's group is working on all-solid-state Li-ion batteries and novel battery systems such as Li-Air, Li-S, Na-ion batteries.