Data‐Driven Screening of Pivotal Subunits in Edge‐Anchored Single Atom Catalysts for Oxygen Reactions

• Published in: Advanced functional materials Vol. 34; no. 28
• Main Authors: Ye, Qitong, Yi, Xingxing, Wang, Cai‐Zhuang, Zhang, Tao, Liu, Yipu, Lin, Shiwei, Fan, Hong Jin
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc 01.07.2024
• Subjects: 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

Oxygen reduction reaction (ORR) and the oxygen evolution reaction (OER) are key reactions in diverse energy conversion devices, highlighting the importance of efficient catalysts. Edge‐anchored single atom catalysts (E‐SACs) emerge as a special class of atomic structure, but the detailed configurati...