Janik Computational Catalysis Lab

The Janik Lab uses the tools of computational chemistry to study catalytic materials and processes, as well as other material systems applicable in alternative energy areas. Computational tools based on quantum mechanics are used to connect the composition, structure, and reaction environment to elementary reaction rates, enabling rational design of new materials and systems. Quantum mechanical methods are integrated with classical atomistic models and kinetic models to explain experimental observations and to predict the performance of new materials.

Laboratory efforts span a number of catalysis and other material systems, with concentration in mixed oxide catalysis and electrocatalysis. Mixed oxide research examines how the surface properties of a host metal oxide can be modified by addition of a second metal, and exploits these modifications to develop more active and selective catalysts for hydrocarbon conversion reactions. Electrocatalysis research develops new approaches to model reactions occurring at the electrode/electrolyte interface and applies these to catalysis design challenges in fuel cells and electrolysis applications.

The lab also enjoys applying computational chemistry tools to a broad range of alternative energy applications, including electron and ion conducting polymers, batteries, and adsorptive processes. Our computational efforts are pursued in close collaboration with a number of experimental groups and multi-scale modelers, increasing the breadth and impact of our work.

Current research focuses in the lab include:

• Mixed oxide catalysis
• Electocatalysis for fuel cells and electrolysis
• Catalytic methane conversion
• Cascade catalysis
• Carbon dioxide utilization
• Conducting polymers