In recent years, first-principles density functional theory (DFT) has been rapidly adopted to determine the surfaces and interfaces properties of a broad range of catalyst materials. These ab initio calculations are capable of determining structural and energetic properties that are difficult, if not impossible, to access experimentally, and in some cases, the calculations have been used to identify new materials with superior properties.
In our group, we will delve into these exciting research subjects by using DFT as a primary tool, in a combination with molecular simulation techniques and classical thermodynamic and kinetic theories to predict macroscopic catalytic and materials properties. We apply these general techniques with an ultimate goal of understanding and designing catalyst materials with better stability, activity, and selectivity without increasing the cost. Some of our interests are: (1) trend analysis of complex chemistry of biomass conversion on metal alloys surfaces; (2) first-principles based simulations of metal/metal oxide cluster growth and their interactions with supports; and (3) methodology development to accelerate first-principles calculations and facilitate novel material discovery.
