Screening of single-atom catalysts for CO 2 electroreduction to CH 4 using DFT calculations and machine learning

作者：Jingzhuo Zhou, Zhengyu Gu, Xiaobing Wang, Xiuyun Zhang, Yixin Ouyang, Li Shi · 发表于：Journal of Materials Chemistry A · 年份：2025 · DOI：10.1039/d5ta03431k · 被引用次数：25 · 研究领域：Machine Learning in Materials Science、CO2 Reduction Techniques and Catalysts、Catalysis and Oxidation Reactions

An enhanced high-throughput DFT screening model additionally incorporates *OH reduction to refine selectivity, identifying 9 CO 2 RR-active TM@C 5 N SACs. Machine learning reveals key descriptors, guiding catalyst design.