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Cooper Tezak

PhD Candidate, CU Boulder

Atomic Broker

Matching catalysts with reactions through simulation

I use grand-canonical density functional theory to simulate the electrified interface between catalyst and electrolyte. My simulations have shown previously unknown potential dependence of fundamental catalytic phenomena that, across material spaces, have significant impacts on electrocatalyst design. The data generated throughout my PhD is publicly available and accompanied by an user interface that facilitates data exploration.

I seek generalizable chemical knoweldge that can be used to design catalysts for arbitray reactions. By smartly restricting chemical space and leveraging massively parallel workflows, I can quickly downselect material spaces to a few promising candidates. My goal is to match catalysts with reactions by identfiying kinetic bottlenecks that can be manipulated with smart catalyst design.

Cooper Tezak

Atomic Broker

Matching catalysts with reactions through simulation