We investigate atomic-level features of complex processes involved in heterogeneous catalysis, aiming to uncover the fundamental mechanisms that govern catalytic activity and selectivity. Our goal is to apply this understanding to guide the rational design of novel and more efficient catalysts. To support this effort, we both utilize and develop advanced atomistic simulation tools, including molecular dynamics, Monte Carlo simulations, and quantum chemical methods, enabling detailed insights into catalytic transformations at the atomic scale.

Molten Salt Catalysis

We are using atomistic simulations to understand and design dopants for activating molten salts such as KCl for methane pyrolysis (in collaboration with Prof. Horia Metiu and Prof. Himanshu Sharma).

Molten Alloy Catalysis

Using ab intio molecular dynamics simulations, we are trying to understand the surface and catalytic properties of novel molten alloys (in collaboration with Prof. D. Ches Upham).

Zeolite Catalysis

We are performing density functional theory calculations to elucidate the nature of catalytic sites and mechanistic pathways for biomass conversion reactions in zeolites.

Metal Oxide Catalysis

We are performing quantum mechanical methods to understand the structures and nature of catalytic sites in bulk and supported metal oxides (in collaboration with Prof. Goutam Deo).

Transition-State Finding Methods

We are developing efficient optimization tools based on machine-learning methods for accelerated discovery of transition states. (in collaboration with Prof. Nitin Kaistha).

Ionic Slab Geometries

We are developing methods to efficiently simulate ionic slab geometries (in collaboration with Prof. Swarnendu Biswas).