Orbital Hybridization‐Mediated Decoupling of Electrocatalytic Functions for Paired CO 2 Electrosynthesis

ABSTRACT The intrinsic trade‐offs between activity, selectivity, and stability pose a fundamental challenge in electrocatalyst design. Here, we address these challenges by constructing a dual‐scale catalytic architecture where traditionally competing functions are decoupled and optimized simultaneously. Our approach is guided by the unique orbital hybridization landscape of CeO 2 {110} facets, predicted by density functional theory (DFT) to confer a moderate Ag adsorption energy (−4.11 eV), to construct an electronically coupled interface of atomically dispersed Ag 1 (for CO 2 activation) and metallic Ag n sub‐nanoclusters (for electron transport). The resulting orbitally hybridized interface boosts oxygen…

• NN
  National Natural Science Foundation of China

  Award: 52360003