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 employed a machine learning (ML) approach designed to accelerate the discovery of effective direct catalytic N2O decomposition catalysts. Starting with 51 catalysts and conducting 37 cycles of a closed-loop discovery system (ML prediction + experiment), 633 catalysts were experimentally tested. Over 10 multi-elemental catalysts exhibiting superior activity were identified, surpassing the performance of the originally identified best catalyst. Among them, Rh(1)–Pd(2)/ZrO2_EP exhibited the highest catalytic performance for N2O decomposition. Through control experiments and a combination of ex situ and in situ characterizations, we identified the essential role of each component within the catalyst system.