O-M-Fre-4 DFT Modeling of Confinement of Hydrocarbons in Zeolites: On the Interplay of Long- and Short-Range Interactions

Monday, June 3, 2013: 11:00 AM
French (Galt House Hotel)
Rasmus Y. Brogaard, Stanford University, USA, Poul Georg Moses, Haldor Topsøe A/S, Denmark, Bert M. Weckhuysen, Utrecht University, Netherlands and Jens K. Nørskov, SLAC National Accelerator Laboratory, USA.
We present calculations of guest-host interactions of hydrocarbons in zeolites employing periodic boundary conditions on complete unit cells. Physisorption of linear and branched alkanes in H-ZSM-22 are investigated. In addition guest-host interactions of poly- and monocyclic arenes in H-ZSM-5 and their impact on catalyst deactivation in methanol-to-hydrocarbons conversion are discussed.

Extended Abstracts: