Computational Examination of the Role of the Extended Framework in Alkane Conversion Kinetics in Zeolites

Mallikarjun Sharada, Shaama

Thursday, June 18, 2015: 8:00 AM

408-410 (Lawrence Convention Center)

Shaama Mallikarjun Sharada¹, Alexis T. Bell² and Martin Head-Gordon², (1)University of California Berkeley, USA, (2)University of California at Berkeley, USA.

This work demonstrates that quantum mechanics/molecular mechanics based zeolite models, along with appropriate thermochemical approximations, can efficiently and accurately determine intrinsic activation parameters for monomolecular reactions of light alkanes in various medium-pore zeolites. Trends in activation parameters can vary with both reaction type as well as active site location.

Extended Abstracts:

11_2014_Abstract_NAM.pdf (119.3KB) - Extended Abstract

O-Th-408-3 Computational Examination of the Role of the Extended Framework in Alkane Conversion Kinetics in Zeolites