Data-driven catalyst design for direct catalytic N₂O decomposition

Catalytic N₂O decomposition in the presence of O₂ is a key process for addressing environmental challenges, such as greenhouse gas emissions and ozone layer depletion. However, the identification of efficient catalysts for this reaction remains challenging owing to the limitations of conventional methods. In this study, we employ a machine learning approach designed to accelerate the discovery of effective direct N₂O decomposition catalysts. Starting with 51 catalysts and conducting 37 cycles of a closed-loop discovery system (machine-learning prediction + experiment), 633 catalysts are experimentally tested. Over 10 multi-elemental catalysts exhibiting superior activity are identified, surpassing the performance of the originally identified best catalyst. Among them, Rh(1)-Pd(2)/ZrO₂_EP exhibits the highest catalytic performance for N₂O decomposition. Through control experiments and a combination of ex situ and in situ characterizations, we identify the essential role of each component within the catalyst system.