(189az) Modeling the Transformation of Ethene over MFI Using a Hybrid QM/MM Strategy
AIChE Annual Meeting
2018
2018 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF)
Monday, October 29, 2018 - 3:30pm to 5:00pm
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.