Autonomous reaction discovery using ab initio nanoreactor dynamics in combination with periodic density functional theory (DFT) computations elucidates the selective catalytic reduction of NO to and side reactions forming . This enables the autonomous discovery of reaction mechanisms including the Brønsted sites and proton shuttles, leading to a complex chemical reaction network. Free energy barriers of selected reaction pathways are provided.
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Reaction Discovery in Porous Materials Using Periodic Nanoreactor Molecular Dynamics
Daniel Deißenbeck, Dr. Patrick Meier, Dr. Wassja A. Kopp, Dr. Anthony D. Debellis, Prof. Dr. Jan Meisner
Angew. Chem., Int. Ed., 2025