DOI: 10.1039/d3ta02830e ISSN:
Bayesian optimization of single-atom alloys and other bimetallics: efficient screening for alkane transformations, CO2 reduction, and hydrogen evolution
Gbolade O. Kayode, Avery F. Hill, Matthew M. Montemore- General Materials Science
- Renewable Energy, Sustainability and the Environment
- General Chemistry
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.