Bridging atomic-scale electronic structure with electrochemical performance

Electrochemistry stands at the intersection of materials science, chemistry, and physics, driving transformative advances in sustainable energy conversion, smart synthesis, and environmental technologies. The core of any electrochemical process lies in the interplay between the electronic structure of materials and the reactions occurring at the electrified interface. Despite significant progress, challenges remain in fully deciphering and controlling how electronic configurations and structural dynamics dictate activity, selectivity, and stability under operating conditions. The emergence of precision synthesis routes, operando spectroscopy, and first-principles simulations has begun to provide a more detailed view of these complex relationships. However, a complete mechanistic understanding that connects microscopic interactions to macroscopic performance is still far from achieved, calling for holistic approaches that link theory, synthesis, and real-time characterization.This Research Topic aims to uncover and harness the structure–activity relationships governing electrochemical transformations by focusing on how controlled electronic structures can optimize efficiency, durability, and selectivity. It seeks studies that reveal fundamental mechanisms driving charge transfer, bonding reconfiguration, and reaction pathways at interfaces. The ultimate objective is to establish design principles for high-performing electrocatalysts and functional electrodes, enabling innovation in energy storage, fuel production, and sustainable chemical conversions. Submissions combining experimental insights with computational modeling or multidisciplinary strategies are especially encouraged.To gather further insights into advanced electronic structure engineering in electrochemistry, we welcome articles addressing, but not limited to, the following themes:o Atomic-level design and tuning of active sites for electrochemical reactionso Operando and in situ characterization of electrified interfaceso Theoretical and computational modeling of electronic structure–activity relationshipso Correlation between structural dynamics and catalytic performanceo Novel materials and hybrid architectures for energy conversion and storageo Mechanistic studies of selectivity and stability in electrochemical systemso Integration of data-driven or machine-learning approaches in electronic structure design Topic editors: Xiangyu Xiao, Yan Zhang, Jianwu Wang, Jing Zhou Source: https://www.frontiersin.org/research-topics/82871/bridging-atomic-scale-electronic-structure-with-electrochemical-performance