Active learning accelerated exploration of single-atom local environments in multimetallic systems for oxygen electrocatalysis
Abstract Single-atom catalysts (SACs) with multiple active sites exhibit high activity for a wide range of sluggish reactions, but identifying optimal multimetallic SAC is challenging due to the vast design space. Here, we present a self-driving computational strategy that combines first-principles...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2024-10-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-024-01432-1 |
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