Sequential construction of stable nitrogen–oxygen compounds using high-throughput quantum mechanical calculations and customized machine learning model
The machine learning-driven approach and sequential construction strategy enabled the design of 168 nitrogen–oxygen compounds. High-throughput calculations identified 106 stable candidates, some rivaling N 2 O 4 , with potential for space exploration.
Authors
- Chenyue Wang
- Chongyang Li (ORCID: https://orcid.org/0000-0002-8756-1163)
- Chunlin He (ORCID: https://orcid.org/0000-0002-4099-6477)
- Lei Zhang (ORCID: https://orcid.org/0000-0002-7722-565X)
- Siping Pang (ORCID: https://orcid.org/0000-0001-6467-2533)
- Chuanyue Chen (ORCID: https://orcid.org/0009-0007-9625-1371)
- Jinya Zhang (ORCID: https://orcid.org/0000-0002-8869-2288)
- Michael Gozin (ORCID: https://orcid.org/0000-0003-0897-1760)
- Weibo Zhao (ORCID: https://orcid.org/0000-0003-1544-4002)
- Kaile Dou
Institutions
- Beijing Institute of Technology (CN)
- Tel Aviv University (IL)
- Zhejiang Industry Polytechnic College (CN)
- Alibaba Group (China) (CN)
Publication Details
- Journal
- Journal of Materials Chemistry A
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5ta00267b
- Citations
- 32
- Primary Topic
- Catalysis and Oxidation Reactions
- Type
- article
- Field-Weighted Citation Impact
- 12.45
Funders
- National Natural Science Foundation of China
- State Key Laboratory of Explosion Science and Technology