Kinetics and Mechanisms of Heterogeneous Catalysis

catalysis

Catalysts are crucial to transform biomass derived bio-oils into intermediates for liquid transportation fuels. We are studying the reaction kinetics and mechanisms during hydro-deoxygenation of such oxygenates derived from biomass using large scale Density Functional Theory (DFT) calculations. The discovered kinetics and mechanisms allow us to generate leads for experimental catalysis studies and to computationally design new catalyst materials.

Collaboration with the Roman Group at MIT.

Software: CP2K, CPMD
High Performance Clusters: Hopper at NERSC, Pharos at MIT