Tunable CHA/AEI Zeolite Intergrowths with A Priori Biselective Organic Structure‐Directing Agents: Controlling Enrichment and Implications for Selective Catalytic Reduction of NOx

• Published in: Angewandte Chemie 2022-07, Vol.134 (28), p.n/a
• Main Authors: Bello‐Jurado, Estefanía, Schwalbe‐Koda, Daniel, Nero, Mathias, Paris, Cecilia, Uusimäki, Toni, Román‐Leshkov, Yuriy, Corma, Avelino, Willhammar, Tom, Gómez‐Bombarelli, Rafael, Moliner, Manuel
• Format: Article
• Language: English
• Subjects: Biselective OSDAs; Catalysts; CHA/AEI intergrowths; Chemical reduction; Chemistry; Crystallography; Cu-containing zeolites; Machine Learning; Phase contrast; Scanning transmission electron microscopy; SCR-NOx; Selective catalytic reduction; Transmission electron microscopy; Zeolites
• ISSN: 0044-8249; 1521-3757
• DOI: 10.1002/ange.202201837

A novel ab initio methodology based on high‐throughput simulations has permitted designing unique biselective organic structure‐directing agents (OSDAs) that allow the efficient synthesis of CHA/AEI zeolite intergrowth materials with controlled phase compositions. Distinctive local crystallographic ordering of the CHA/AEI intergrowths was revealed at the nanoscale level using integrated differential phase contrast scanning transmission electron microscopy (iDPC STEM). These novel CHA/AEI materials have been tested for the selective catalytic reduction (SCR) of NOx, presenting an outstanding catalytic performance and hydrothermal stability, even surpassing the performance of the well‐established commercial CHA‐type catalyst. This methodology opens the possibility for synthetizing new zeolite intergrowths with more complex structures and unique catalytic properties. Controlled CHA/AEI zeolite intergrowth materials were prepared with ab‐initio‐selected biselective organic structure‐directing agents (OSDAs), which were gleaned from high‐throughput simulation analysis of OSDA‐zeolite interactions. Efficient selective catalytic reduction of NOx was performed with the resulting materials. This method guides the preparation of zeolite intergrowths toward more complex structures with unique catalytic properties.