CO Oxidation Catalysis Decoded: An Electronic Structure Descriptor Perspective

Carbon monoxide (CO) catalytic oxidation, as one of the most extensively studied model reactions, serves as a critical platform for understanding how electronic structures determine catalytic performance. Although descriptors such as CO adsorption energy are widely used to correlate catalytic activity, they are often closely tied to specific surface structures or material types, making it difficult to establish a universal framework. In contrast, electronic structure descriptors, derived directly from the intrinsic electronic properties of atoms, offer the potential for constructing a unified understanding. This review systematically categorizes four key electronic structure descriptor systems: energy-level structure, d-band structure, charge and valence state distribution, and spin structure - progressively revealing their inherent hierarchical relationships across energy-level distribution, orbital hybridization, charge population, and electron spin, as well as their decisive roles in determining the reaction pathways of CO oxidation. In addition, this paper expands the scope of descriptors and explores the construction pathways for dynamic electronic structure descriptors as well as multiscale descriptors. By employing physics-based descriptors and interpretable machine learning models, it is possible to overcome the limitations of traditional performance prediction and lay the foundation for establishing causal models that encompass dynamic evolution and cross-scale coupling processes.