Twist Engineering of M <sub>2</sub> CO/BCN Heterostructures for Descriptor of Urea Electrocatalysis
CO/BCN-109.11° exhibits the lowest reaction potential of -0.23 V. Our findings establish interfacial twisting as an effective strategy for simultaneously optimizing thermodynamics and kinetics in electrocatalytic urea synthesis. Finally, we apply the Sure Independence Screening and Sparsifying Operator (SISSO) approach to identify a physically interpretable descriptor that quantitatively correlates twist-induced structural factors with catalytic performance, providing a key insight into the structure-activity relationship.
Authors
- Lai Xu (ORCID: https://orcid.org/0000-0003-2473-3359)
- Oleg V. Prezhdo (ORCID: https://orcid.org/0000-0002-5140-7500)
- Haoyu Wang
Institutions
- Institute of Molecular Functional Materials (CN)
Publication Details
- Journal
- Journal of the American Chemical Society
- Published
- 2026-04-30
- DOI
- https://doi.org/10.1021/jacs.6c04758
- Primary Topic
- CO2 Reduction Techniques and Catalysts
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Natural Science Foundation of China
- Suzhou Municipal Science and Technology Bureau
- Collaborative Innovation Center of Suzhou Nano Science and Technology
- Higher Education Discipline Innovation Project
- Basic Energy Sciences