Research Areas

Dr. Senftle’s research focuses on the development and application of computational modeling tools for assessing complex, multi-component catalysts at both the electronic and atomistic level. Emphasis is placed on developing fundamental structure-activity relationships informing the rational design of catalytic systems for efficient energy conversion, storage, and utilization. Novel catalytic processes will play a central role in improving the efficiency of low-carbon technologies, such as the utilization of fossil resources with fuel cells, or the electro-chemical processing of H2O and CO2 to produce fuels. Successful heterogeneous catalysts must feature complex surface morphologies, as multiple functionalities are required to achieve conversion that is both active and selective. Applying classical- and quantum-scale simulations techniques in tandem is essential for unraveling complex interactions occurring in such multi-component catalytic systems. Our group’s focus lies in three principle areas: (1) designing photocatalytic electrodes by characterizing the intricate interface between semiconductor surfaces and electrolyte solutions, (2) elucidating the role of strong metal-support interactions impacting the catalytic behavior of oxide-supported metal clusters, and (3) developing accelerated simulation methods tailored to reactive inter-atomic potentials.