Computation‐Guided Dual‐Site Electrocatalysts for Record‐Performance Nitrite‐to‐Ammonia Conversion

with 87.9% Faradaic efficiency in a membrane electrode assembly-4× and 18× higher than flow- and H-cell configurations, respectively. Operando spectroscopy confirms the predicted mechanism, demonstrating a theory-to-device workflow that replaces trial-and-error with predictive catalyst design. This approach establishes a generalizable paradigm for developing advanced electrocatalysts for sustainable chemical transformations.