Bayesian optimization of single-atom alloys and other bimetallics: efficient screening for alkane transformations, CO2 reduction, and hydrogen evolution
Published in Journal of Materials Chemistry A, 2023
We leveraged Bayesian optimization (BO) to search for potential high-performing catalysts. Our BO workflow can be initialized with as few as 2 to 8 data points, and often identifies the optimal single-atom alloy surface in just a few iterations. For applications, we used BO to identify potential high-performing catalysts for alkane transformations, CO2 reduction, and hydrogen evolution.
Recommended citation: • Kayode, G. O., Hill, A. F. & Montemore, M. M. Bayesian optimization of single-atom alloys and other bimetallics: efficient screening for alkane transformations, CO 2 reduction, and hydrogen evolution. J. Mater. Chem. A 11, 19128–19137 (2023).