(661h) A Computational Mechanism Study of Ethylene Dimerization and Hydrogenation on Iridium Loaded Nu-1000 and Uio-66
AIChE Annual Meeting
Thursday, November 2, 2017 - 10:06am to 10:24am
Zr-based MOFs have been a target for experimentalists since they are known to be stable under various experimental conditions which is mostly attributed to strong Zr-O bonding. In this computational study, mechanisms of ethylene dimerization and hydrogenation are investigated for Ir(C2H4)2H2 loaded NU-1000 and UiO-66 MOFs using density functional theory (DFT) employing M06-L functional. The cluster models of these two MOFs are obtained from their respective DFT optimized periodic unit cells by truncating organic linkers to acetate groups. To characterize the reaction mechanisms, activation barriers are compared for different mechanisms and they are contrasted with experimental selectivities. Moreover, CO stretching frequencies are computed for Ir(CO)2 deposited structures to compare with experimental IR frequencies. Lastly, the interatomic distances in the structures are compared between optimized DFT models and EXAFS measurements.