In this work, we use DFT calculations to compare the dealumination mechanisms in H–CHA and Cu–CHA and elucidate the enhanced hydrothermal stability of Cu–CHA. we have investigated the dealumination mechanism in H–CHA and Cu–CHA. We find that the introduction of copper into the zeolite structure increases the barriers for dealumination compared to the H–CHA.
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Authors: Shivangi Singh, Ton V. W. Janssens and Henrik Grönbeck
