A Boundary-Aware Synthesis of Electrocatalytic Active-Site Design: Robust Evaluation under Distribution Shift

Abstract

Two distinct lines of inquiry—chalcogenide-anion regulation of Ni2Mo6Te8 stability and nitrate-to-ammonia selectivity and cooperative atomically dispersed Fe-N4 and Sn-Nx coordination sites for oxygen reduction—converge on a practical question for electrocatalytic active-site design: what evidence is needed before a reported advantage becomes a defensible basis for explanation, comparison, or deployment? Two target papers are triangulated against 12 locally validated publications. The comparison follows coordination structure, adsorption energetics, selectivity, operando evidence, durability and deliberately separates mechanistic interpretation from performance ranking, because the latter can conceal incompatible experimental or operational conditions. The combined literature indicates that methodological gains become actionable only when coordination structure and adsorption energetics are evaluated together and when limits associated with durability are explicit. This shifts the emphasis from isolated scores toward traceable chains of evidence and decision relevance. The resulting framework supports reproducible comparison while preserving differences between study designs, and it identifies concrete points at which transfer claims should be narrowed or retested.