Single atom embedded ZnO monolayers as bifunctional electrocatalysts for the ORR/OER: a machine learning-assisted DFT study
Combining DFT constant-potential calculations and machine learning, we identify Ni–ZnO as a low-overpotential bifunctional ORR/OER single-atom catalyst and reveal N e , E i and R TM as primary activity descriptors.
Authors
- Jingxiang Zhao (ORCID: https://orcid.org/0000-0001-6023-8887)
- Dongxu Jiao
- Siyao Wang (ORCID: https://orcid.org/0009-0004-3319-0856)
Institutions
- Harbin Normal University (CN)
- Jilin University (CN)
- State Key Laboratory of Automotive Simulation and Control
Publication Details
- Journal
- Materials Chemistry Frontiers
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5qm00437c
- Primary Topic
- Electrocatalysts for Energy Conversion
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Natural Science Foundation of Heilongjiang Province