Effects of the Aluminum Content of a Zeolite Framework:  A DFT/MM Hybrid Approach Based on Cluster Models Embedded in an Elastic Polarizable Environment.


We report the first computational study with a sophisticated quantum mechanics/molecular mechanics (QM/MM) technique that addresses the effect of the aluminum content on the properties of acidic zeolites. To account for both electrostatic and mechanical interaction between the QM cluster and its MM environment, we used cluster models embedded in the… (More)
DOI: 10.1021/ct049910n


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