I have great interests in catalytic performance of transition metal oxide nanocrystals. I am currently focusing on the morphology of metal oxide nanocrystal in aqueous environment, band edge realignment at the interface of the metal oxide/water, hydrogen evolution reaction(HER), and oxygen evolution reaction(OER) activities of facets existing on the nanocrystal and overall water splitting mechanism on the nanocrystal. Hybrid structure of the metal/metal oxide is also one of my interests for surface plasmon-assisted catalysis of water. For these studies, I use density functional theory (DFT), ab-initio MD, and classical Molecular Dynamics (MD) simulations.