- Next Generation Ab Initio Force Field Development
- Microkinetic modeling
- Metal Organic Framework Nucleation and Crystallization
Research in the Schmidt group utilizes the tools of theoretical chemistry to address both fundamental and applied research questions of broad relevance to energy and catalysis. Specifically, we are focused on understanding the properties of complex materials with energy applications, including: CO2 capture and separation materials, heterogeneous catalysts, photocatalysts, and solar cells.
One of our specific interests is in the area of heterogeneous catalysis. The production of many of the alternative fuel sources can be enhanced by heterogeneous catalysts. These catalysts have the potential to facilitate the transformation of cheap, abundant, and/or carbon-neutral feedstocks (e.g. coal, syngas, biomass, waste oils…) into useful liquid fuels for transportation purposes. However, in many cases significant improvements in catalyst activity and selectivity (e.g. efficiency) are necessary to make these transformations commercially viable, thus allowing the replacement of current petroleum-based fuels. In order to improve the efficiency and selectivity of a catalyst for a particular reaction based on rational design principles, it is imperative to understand the role of the known catalyst at the molecular level. In particular, we seek an understanding of how the active sites, catalyst support, other promoters, poisons, and/or defects affect the rate of the reaction is desired. As such, we are working towards computational analysis methods to help develop a general, transferable, qualitative and “chemical” understanding of these ubiquitous effects in catalysis. We are also working to develop simple computational approaches to incorporate the role of solvent when modeling solution-phase heterogeneous catalyzed reactions. Such solution-phase processing is particularly relevant for biomass conversion, where the large organic molecules are unsuitable for high temperature gas-phase processing.
Nonetheless, a transition to alternative fuels will certainly not happen overnight. Presently, a substantial fraction of our domestic energy needs are met via coal. Given the long lifetimes of these plants, this situation is unlikely to change in the near future. As such, we are also working to optimize materials to serve as flue gas separation media, extracting the CO2 from the mixed exhaust gas stream (“flue gas”), consisting mainly of CO2 and N2. We are focusing initially on a class of porous metal-organic framework materials known as “zeolitic frameworks” due to their profound chemical and thermal stability. Here, we are using a powerful combination of molecular simulations methods and high-accuracy electronic structure techniques to guide synthetic efforts to enhance both the capacity and CO2 selectivity of these fascinating systems.