Our research program is focused on modeling the atomic features and molecular phenomena that govern catalysis and materials processing. We use computational chemistry and molecular reaction modeling to examine the properties and performance for a wide range of different materials including metals, bi- and multi-metallics, metal oxides, zeolites, and MOFs as well as more amorphous and solvent systems for their use as heterogeneous catalysts. The performance of these materials depends on their atomic surface structure and composition. The chemistry and kinetics at a solid-fluid interface are controlled by chemical bonding between the adsorbates and the surface as well as the environment at the active site.
We are developing a suite of tools that enable us to understand adsorbate-surface interactions and quantify the energetics of elementary reaction steps. This information is used to simulate the vast array of competing elementary surface steps, follow the temporal surface structure, and model material performance. We are therefore able to tie tunable atomic structural and compositional levers to the overall process chemistry or device performance. This provides a framework whereby we can begin to manipulate the atomic-scale features (defect sites, alloys, supports, and solvents) toward the design of new materials. The computational tools that we are using/developing include ab-initio density functional theory and ab-initio molecular dynamics methods to calculate the detailed electronic structure, first-principles based in-house developed kinetic Monte Carlo program to follow the reaction kinetics, and force field based molecular simulations to determine equilibrated states for solvent systems.
We are currently examining a number of industrially and synthetically relevant catalytic chemistries such as:
(1) Biomass and Plastics Pyrolysis