Authors
Scott M Auerbach, Neil J Henson, Anthony K Cheetham, Horia I Metiu
Publication date
1995/6
Journal
The Journal of Physical Chemistry
Volume
99
Issue
26
Pages
10600-10608
Publisher
American Chemical Society
Description
We apply the kinetic Monte Carlo random walk model, with activation energies derived from a new zeolite-hydrocarbon potential energy surface (PES). An Arrhenius fit yields the apparent activation energy£ a= 41 kJ mol-1, as compared with the previously determined experimental values14—27 kJ mol-1. Minimum energy paths from the new PES demonstrate “cartwheel” and “skateboard” hopping mechanisms for benzene in Na-Y. Analysis of the results suggests that activation energies from long length scale diffusion measurements, eg pulsed field gradient NMR, should be interpreted as site-to-window activation energies, whereas those from short length scale experiments, eg spin—lattice relaxation NMR, correspond to intracage site-to-site activation energies.
Total citations
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Scholar articles
SM Auerbach, NJ Henson, AK Cheetham, HI Metiu - The Journal of Physical Chemistry, 1995