Modeling catalysts and materials for renewable energy applications is the focus of my research group. We are developing and applying simulation methods to model dynamics of zeolites, organic polymers and hybrid organic-inorganic nanoparticles. Our ultimate goal is to shed light on the physical chemistry of these systems, to assist in the design of new materials with advanced properies.

Proton Transfer in Fuel Cells

As part of an NSF-funded Chemical Bonding Center on “Fueling the Future,” we are modeling proton hopping in organic molecules and solids to develop design criteria for new proton exchange membranes. This work is challenging because of the need for both chemical accuracy[1] and statistical sampling of states[2]. The end result of this work will be better materials for proton conduction in next-generation fuel cells.

Functionalized Biofuel Catalysts

With both NSF and DOE funding, we are modeling functionalized zeolites for new catalytic applications in biofuel production. Although traditional zeolites are acidic, we are modeling processes that give rise to strongly basic zeolites[3], which will play an important role in the refinement of biomass-derived oxygenates. We are computing NMR and IR spectra for comparison with experiment (in collaboration with Curt Conner and Clare Grey) to determine the nature of active sites in basic zeolites. (Image to the left is a rendering of the zeolite faujasite, showing its regular array of nanoscale pores.)

Self-Assembly of Ordered Porous Materials

With DOE funding and in collaboration with Peter Monson, we are modeling the dynamics and thermodynamics of zeolite formation[4]. We are focusing on the role of precursor nanoparticles[5], including their structures and formation, and how these nanoparticles eventually lead to nanoporous solids. The outcome will be a new understanding of how zeolites form, and how tailor-made porous materials may be fabricated.