Dual‐ <i>Sabatier</i> Optima: How Reaction Mechanism Determines Activity Volcano Map of Dual‐Atom Catalysts for Oxygen Reduction Reaction
dissociation → 2OH protonation → OH protonation), which can be extended across DACs containing transition metal, metal-like, and non-metal elements as center atoms. It opens a brand-new perspective for rational design of DACs and atomically dispersed catalysts for other reactions beyond ORR, of which the dominant reaction mechanism may be different from single-atom catalysts (SACs) and lead to diverse activity volcano maps. Most importantly, this work illustrates that new phenomenon can be identified from "old experimental data" under a large data scale, with the help of theoretical simulations integrated with interpretable ML.
Authors
- Daojian Cheng (ORCID: https://orcid.org/0000-0001-7977-0750)
- Hao Li (ORCID: https://orcid.org/0000-0002-7577-1366)
- Haoxiang Xu (ORCID: https://orcid.org/0009-0003-8601-9588)
- Jin Liu
Institutions
- Tohoku University (JP)
- Beijing University of Technology (CN)
- Advanced Institute of Materials Science (JP)
- Beijing Academy of Artificial Intelligence (CN)
- Beijing University of Chemical Technology (CN)
Publication Details
- Journal
- Angewandte Chemie International Edition
- Published
- 2026-04-27
- DOI
- https://doi.org/10.1002/anie.8386838
- Primary Topic
- Electrocatalysts for Energy Conversion
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Natural Science Foundation of China
- Japan Society for the Promotion of Science
- National Key Research and Development Program of China
- Fundamental Research Funds for the Central Universities