Matthew M. Montemore

If a critical acetylene surface coverage threshold above one monolayer is attained, acetylene conversion to benzene occurs with 100% selectivity on Ag(111). The presence of multiple monolayers has the unforeseen effect of increasing benzene production while maintaining selectivity.

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.