Activity Descriptors for Atomically Precise Oxygen Reduction Reaction (ORR) Electrocatalysts

Abstract

Electrochemical energy applications, such as fuel cells and metal-air batteries, rely on efficient oxygen reduction reactions (ORR) to convert chemical energy into electrical energy. Atomically precise ORR electrocatalysts have recently emerged as promising candidates for enhancing the performance of these devices due to their precise atomic structures and unique catalytic properties. However, the design and optimization of these electrocatalysts require a comprehensive understanding of their activity descriptors. This chapter provides an overview of the activity descriptors for atomically precise ORR electrocatalysts and their implications for electrochemical energy applications. It covers the synthesis methods for atomically precise catalysts, the ORR mechanisms on these catalysts, and the various activity descriptors that influence their performance. The chapter also discusses computational approaches, such as density functional theory (DFT) calculations and machine learning, employed to study these activity descriptors. Furthermore, the implications of activity descriptors for electrochemical energy applications, including fuel cells and metal-air batteries, are explored. The challenges and future perspectives in this field are also discussed. This chapter serves as a comprehensive guide for researchers and scientists working in the field of electrocatalysis, providing valuable insights into the design and optimization of atomically precise ORR electrocatalysts for efficient energy conversion in electrochemical devices.