Atomic Coordination Regulation in Electronic Structure of Electrocatalysts

The electronic structure of electrocatalysts is central to energy conversion processes, determining catalytic efficiency, intrinsic activity, and stability. Precise regulation of atomic-level coordination environments optimizes this electronic structure. This review analyzes the interplay between electrocatalyst electronic structure and coordination configuration through energy-level matching theory and the Sabatier principle. Leveraging advanced characterization techniques, diverse bonding motifs-including unsaturated bonds, surface self-bonds, interfacial chemical bonds, and 2D bonds are examined-and elucidate their mechanisms for modulating electronic properties. These insights demonstrate how coordination chemistry control via electronic structure engineering enables rational design of high-performance electrocatalysts. Integration of advanced catalyst architectures exploiting quantum confinement with machine-learning-guided design, alongside characterization tools dynamically linking electronic states to performance, will accelerate next-generation electrocatalyst development.