O-M-Seg-13 QM/MM Investigation of the Kinetics of Cracking and Dehydrogenation of n-Butane in H-MFI

Monday, June 3, 2013: 4:00 PM
Segell (Galt House Hotel)
Shaama Mallikarjun Sharada, Paul Zimmerman, Alexis T. Bell and Martin Head-Gordon, University of California Berkeley, USA.
The kinetics of n-butane reactions in MFI was investigated using density functional theory, a hybrid QM/MM method, and a large cluster model. Two distinct acid sites were chosen for examining the influence of acid site location on the kinetics. The calculated activation energies were in excellent agreement with experimental literature.

Extended Abstracts: