(189az) Modeling the Transformation of Ethene over MFI Using a Hybrid QM/MM Strategy

Authors: 
Mansoor, E., University of California-Berkeley
Head-Gordon, M., University of California - Berkeley
Bell, A. T., University of California
The conversion of ethene into larger intermediates is an important step in the dehydroaromatization scheme involving the conversion of ethene into aromatics over MFI Zeolites. However, to date, a detailed investigation of the mechanism of ethene conversion including entropic effects has been lacking in the literature. In this study, we employ a hybrid Quantum Mechanics/ Molecular Mechanics Approach (QM/MM) which uses a high quality DFT functional and a triple zeta basis set for the QM region, where the MM region has been parameterized to accurately capture the effects of molecular adsorption within the MFI lattice for both polar and nonpolar adsorbates. Alkoxide-mediated C-C coupling mechanisms are investigated on free energy landscapes, and a detailed comparison with experimental data is to be made.