Unraveling active ensembles consisting of clusters and single atoms for oxygen reduction: a synergy of machine learning and DFT calculations
Combining ML and DFT, we screened 1521 candidates to identify 24 active ORR catalysts. Key metal features correlate with η ORR , enabling efficient optimization. Pt 3 Ni-CoNC, Pt 3 Ni-ZnNC, Pt 3 V-ZnNC, and Pt 3 Mo-CoNC show high activity and durability.
Authors
- Dongxu Jiao
- Xiao Dan Zhao (ORCID: https://orcid.org/0000-0002-8183-8205)
- Jingxiang Zhao
- Xinyi Li (ORCID: https://orcid.org/0009-0009-9821-0922)
Institutions
- Harbin Normal University (CN)
- Jilin University (CN)
Publication Details
- Journal
- Inorganic Chemistry Frontiers
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5qi00219b
- Citations
- 4
- Primary Topic
- Electrocatalysts for Energy Conversion
- Type
- article
- Field-Weighted Citation Impact
- 1.45
Funders
- National Natural Science Foundation of China
- Fundamental Research Funds for the Central Universities