General screening of surface alloys for catalysis
Published in Catalysis Science and Technology, 2020
We created an efficient, robust ML framework to screen a vast number of alloys for their catalytic performance. This framework allows predictions without any quantum calculations. Further we applied our framework to screen more than 107 unique surface sites on approximately 106 unique surfaces for 7 important reactions.
The software implementation of this work can be accessed on our group’s repository:Montemore group
Recommended citation: M. M. Montemore, C. F. Nwaokorie and G. O. Kayode, Catal. Sci. Technol., 2020, 10, 4467–4476.