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Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence

Chemistry

Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence

Z. Han, D. Sarker, et al.

This groundbreaking research conducted by Zhong-Kang Han, Debalaya Sarker, Runhai Ouyang, Aliaksei Mazheika, Yi Gao, and Sergey V. Levchenko introduces a compressed-sensing data-analytics approach to discover new single-atom alloy catalysts (SAACs). Uncovering over 200 new candidates, this study is set to revolutionize catalyst design with superior alternatives to existing options.

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