Sequential construction of stable nitrogen–oxygen compounds using high-throughput quantum mechanical calculations and customized machine learning model

作者：Chenyue Wang, Lei Zhang, Chuanyue Chen, Kaile Dou, Jinya Zhang, Chongyang Li, Michael Gozin, Weibo Zhao, Chunlin He, Siping Pang · 发表于：Journal of Materials Chemistry A · 年份：2025 · DOI：10.1039/d5ta00267b · 被引用次数：79 · 研究领域：Catalysis and Oxidation Reactions、Machine Learning in Materials Science、Catalytic Processes in Materials Science

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.