Developing catalysts for sustainable fuel and chemical production requires a kind of Goldilocks Effect – some catalysts are too ineffective while others are too uneconomical. Catalyst testing also takes a lot of time and resources. New breakthroughs in computational quantum chemistry, however, hold promise for discovering catalysts that are “just right” and thousands of times faster than standard approaches.
University of Pittsburgh Associate Professor John A. Keith and his lab group at the Swanson School of Engineering are using new quantum chemistry computing procedures to categorize hypothetical electrocatalysts that are “too slow” or “too expensive”, far more thoroughly and quickly than was considered possible a few years ago.
The Keith Group’s research compilation, “Computational Quantum Chemical Explorations of Chemical/Material Space for Efficient Electrocatalysts” was featured this month in Interface, a quarterly magazine of The Electrochemical Society.