A Multidimensional Evaluation Framework for the Rational Design of Environmental Functional Materials: A Systematic Elucidation of Structure‐Performance Relationships

Abstract The rational design of high‐performance functional materials for environmental remediation requires a systematic framework to elucidate the intricate relationships between structure and performance that govern pollutant degradation. Herein, a systematic ligand engineering strategy is employed to construct a series of homologous Cu‐based coordinated micro/nanomaterials with precisely tunable structures and functionalities. This investigation reveals that the superior catalytic performance does not stem from a single factor but from a synergistic interplay of multiple key determinants. Specifically, an optimized Cu ⁺ /Cu ²⁺ valence ratio, a high density of ligand‐induced oxygen vacancies, and superior charge separation and transport efficiency collectively dictated the ultimate degradation kinetics. This work forged a complete and predictive link from the ligand's molecular architecture to the material's macroscopic functionality. It thereby established a robust theoretical paradigm for the rational design and molecular‐level tailoring of advanced environmental catalysts, offering a foundational approach to address pressing environmental challenges.