Research Interests
My research focuses on the computational investigation of catalytic processes for energy storage and energy utilization. The breadth of my computational and theoretical efforts extends beyond the methodologies commonly employed in computational catalysis and seeks tight integration with experimental programs. It encompasses both traditional electronic structure methods (density functional theory DFT and post Hartree-Fock methods) and advanced methodologies, such as ab initio molecular dynamics based on linear scaling DFT and mixed quantum mechanical/molecular mechanical (QM/MM) simulations using advanced approaches for free energy calculations in complex systems. My efforts also include microkinetic modeling for calculations of turnover frequencies.
My group focusses on two main project areas:
Enzymatic Catalysis. The long-term overarching objective of this program is to elucidate catalytic principles at the core of the precise energy, mass and charge flow, and reactivity in enzymes that catalyze activation of energy- relevant small molecules (e.g., H2, CO2, N2) to drive the design of synthetic catalytic platforms with enhanced performances. Current efforts are directed toward understanding hydrogenase, methane coenzyme M reductase and nitrogenase enzymes.
Molecular Electrocatalysis. The objective of this program is to develop a fundamental understanding of proton transfer reactions that will lead to transformational changes in our ability to design molecular electrocatalysts for the interconversion of electricity and fuels. Specifically, as a part of a highly interdisciplinary experimental/theoretical program involving PNNL, Yale University and University of Wisconsin, we aim at understanding, predicting, and controlling the intramolecular and intermolecular flow of protons in electrocatalytic multi-proton, multi-electron processes. Within this program, my current efforts focus on the theoretical characterization of novel electrocatalysts, based on inexpensive transition metals, for dihydrogen production/oxidation, dioxygen reduction, dinitrogen reduction and ammonia oxidation.