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Activated diffusion of benzene in NaY zeolite: Rate constants from transition state theory with dynamical corrections
 

Summary: Activated diffusion of benzene in NaY zeolite: Rate constants
from transition state theory with dynamical corrections
Fabien Jousse
Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003
Scott M. Auerbacha)
Departments of Chemistry and Chemical Engineering, University of Massachusetts, Amherst,
Massachusetts 01003
Received 15 July 1997; accepted 8 September 1997
We calculated transition state theory and exact rate coefficients for benzene jumps in Na-Y zeolite
between 150 and 500 K. This is the first exact flux correlation function rate calculation for a
non-spherical molecule inside a zeolite. We calculated rates for jumps between SII and W sites,
located near Na ions in 6-rings and in 12-rings windows, respectively. Partition function ratios were
calculated using Voter's displacement vector method. A general Arrhenius behavior is observed
over the whole temperature range for all processes. The activation energies are close to the
difference between the minimum energies in the sites, and between the sites and the transition states.
The calculated prefactors present reasonable values around 1012
1013
s 1
, in good agreement with
nuclear magnetic resonance relaxation experiments. We were not able to decompose the prefactors

  

Source: Auerbach, Scott M. - Department of Chemistry, University of Massachusetts at Amherst

 

Collections: Chemistry