Atomically Engineered Active Sites for Advanced Electrocatalysis: From Fundamental Mechanisms to Device Performance

Atomically engineered electrocatalysis has emerged as a transformative area within energy science, offering innovative strategies to enhance the activity, selectivity, and durability of catalysts for key reactions such as the oxygen reduction reaction (ORR), oxygen evolution reaction (OER), and hydrogen evolution reaction (HER). While the field has seen significant advances with the introduction of single-atom and dual-atom catalysts, as well as the development of multiphase interfaces like carbide/phosphide–carbon hybrids, several questions persist regarding the fundamental relationship between catalyst structure and function. Crucial challenges remain in unraveling how atomic-scale composition, coordination environments, and electronic structures govern reaction mechanisms, kinetics, and long-term stability, especially under real-world operating conditions in energy devices.Recent developments have underscored the value of integrating synthesis techniques with advanced operando characterization and first-principles theory to interrogate these active sites. Notable studies have demonstrated that tuning local atomic environments can significantly boost electrocatalytic performance; however, the gap between fundamental catalyst metrics (often measured in model half-cells) and their translation to practical devices, such as rechargeable Zn–air batteries or water electrolyzers, continues to hinder the pace of innovation. The realization of robust, mechanism-driven design strategies that bridge atomic-level insights and device-scale validation is still evolving, with the field actively debating the optimal pathways for scalable, efficient, and durable catalyst deployment.This Research Topic aims to foster a comprehensive synthesis of advancements in atomically engineered electrocatalysts, highlighting the interplay between structure, activity, and stability at the atomic and device levels. We seek to connect mechanism-driven design rules, informed by both experimental and computational evidence, with device-relevant studies that validate catalyst performance under realistic operating conditions. Submissions are encouraged to address specific mechanistic questions, improve understanding of local environments, and demonstrate the translation of fundamental insights into practical applications.Within the boundaries of atomically engineered active sites for electrocatalytic reactions and device-level implementations, this Research Topic welcomes studies that span fundamental research to prototype validation, but excludes purely theoretical work lacking experimental linkage or investigations that do not address practical energy device implications. To gather further insights in this rapidly evolving field, we welcome articles addressing, but not limited to, the following themes:• Single-atom and dual-atom catalyst design and synthesis for electrocatalysis• Synergistic effects at carbide/phosphide–carbon and other multiphase interfaces• Operando/in situ characterization revealing local structure–activity correlations• Theoretical and computational studies linked with experimental findings• Reaction mechanisms and kinetics at the atomic level• Durability, degradation, and lifecycle studies under device-relevant conditions• Device-level validation and scale-up challenges for ORR/OER/HER (e.g., Zn–air batteries, water electrolysis)• Bridging the gap between fundamental metrics and real-world performance Topic editors: Dai Dang, Yujia Liu, Wenjun Fan Source: https://www.frontiersin.org/research-topics/85669/atomically-engineered-active-sites-for-advanced-electrocatalysis-from-fundamental-mechanisms-to-device-performance