Data‐Driven Screening of Pivotal Subunits in Edge‐Anchored Single Atom Catalysts for Oxygen Reactions - Ye, Qitong; Yi, Xingxing; Wang, Cai‐Zhuang; Zhang, Tao; Liu, Yipu; Lin, Shiwei; Fan, Hong Jin (Advanced functional materials, 2024)
Keywords: Atomic structure; Catalytic activity; Catalytic converters; Chemical reduction; Configurations; data‐driven screening; Edge effect; edge‐anchored single‐atom catalysts; Electronic properties; Electronic structure; Energy conversion; high‐throughput calculations; Machine learning; Oxygen evolution reactions; oxygen reaction; Oxygen reduction reactions; Regression models; Screening; Single atom catalysts; Stability criteria; Structural analysis; Structural stability; Transition metals