Reliability across Models, Materials, and Contexts in Electrocatalytic Active-Site Design

Abstract

Progress in electrocatalytic active-site design depends on more than accumulating favorable results. This critical synthesis connects chalcogenide-anion regulation of Ni2Mo6Te8 stability and nitrate-to-ammonia selectivity with cooperative atomically dispersed Fe-N4 and Sn-Nx coordination sites for oxygen reduction and asks how measurement choices, boundary conditions, and decision costs shape the interpretation of both. The analysis combines two focal publications with 12 previously verified sources and organizes the evidence around coordination structure, adsorption energetics, selectivity, operando evidence, and durability. Rather than pooling incompatible outcomes, it compares research questions, representations, controls, and validation envelopes. Across the evidence base, the decisive issue is alignment: coordination structure shapes what is observed, adsorption energetics shapes how it is compared, and durability governs whether the conclusion can be transferred. Uncertainty is most informative when reported as part of the result rather than treated as a postscript. 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.