Nanoporous catalysts are highly prevalent in the chemical industry due to their greatly induced selectivity for chemical processes. In particular, zeolites are substantial workhorses as both selective and reactive catalysts. The research group works in understanding how zeolites may influence product distributions and reactivity for different processes such as those involved in natural gas conversion as well as the upgradation of biomass-derived precursors. Zeolites are “rigid” frameworks whose catalytic behavior comes from both their acidity as well as “confinement” effect. The latter of these is far less understood and a continued area of interest in the field. Both first principle methods as well as molecular simulations are being used hand-in-hand within the group to study this catalytic systems. Further, new endeavors into forcefield development are being pursued to provide more rapid screening of zeolites.
More flexible nanopores which may have high adaptability to the chemistry at hand can provided by metal-organic frameworks (MOFs). Through these catalysts, production of fuels and chemicals via bio-renewable feedstocks could help meet the energy demand of the future. The emerging class of nanoporous materials such as MOFs have benefits that include high densities of active sites and bigger pore sizes. The catalysis of reactions involved in biomass-derived substrates can be achieved with product yields close to their zeolite counterpart. We use a combination of first-principles-based and molecular simulations to gain a molecular-level understanding which can aid towards achieving high reaction rates and product selectivities as well as understand the role of solvent environments which could have a substantial effect on these reactions occurring in the condensed phase.
