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  • Bayesian optimization of single-atom alloys and other bimetallics: efficient screening for alkane transformations, CO 2 reduction, and hydrogen evolution
Title: Bayesian optimization of single-atom alloys and other bimetallics: efficient screening for alkane transformations, CO 2 reduction, and hydrogen evolution
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.  more » « less
Award ID(s):
2154952
PAR ID:
10488942
Author(s) / Creator(s):
; ;
Publisher / Repository:
Royal Society of Chemistry
Date Published:
Journal Name:
Journal of Materials Chemistry A
Volume:
11
Issue:
35
ISSN:
2050-7488
Page Range / eLocation ID:
19128 to 19137
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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