Reactivity Descriptor in Solid Acid Catalysis: Predicting Turnover Frequencies for Propene Methylation in Zeotypes

Studt, Felix

Thursday, June 18, 2015: 8:40 AM

408-410 (Lawrence Convention Center)

Felix Studt, SLAC National Accelerator Laboratory, USA, Chuanming Wang, SINOPEC, China, Rasmus Brogaard, University of Oslo, Norway, Jens K. Nørskov, Stanford University, USA and Bert M. Weckhuysen, Utrecht University, Netherlands.

Keynote

This work aims for a descriptor-based approach in solid acid catalysis, focusing on the reaction between propene and methanol catalyzed by Brønsted acidic catalysts. Using DFT calculations, we show that the ammonia heat of adsorption can be used to establish scaling relations for the energy of intermediates and transition states.

Extended Abstracts:

AbstractTemplateNACS.pdf (277.1KB) - Extended Abstract

O-Th-408-1 Reactivity Descriptor in Solid Acid Catalysis: Predicting Turnover Frequencies for Propene Methylation in Zeotypes