Atomistic simulations were used to calculate the transition state theory diffusion rate of hydrogen in all silica sodalite. It was shown that the exponential factor in the Arrhenius equation did not significantly depend upon temperature; allowing for linear extrapolation. The energy barrier to hopping was calculated and found to be 32.9kJ/mol. It was also shown that the errors in the calculated diffusion coefficient between 700 and 1200K always lay below 10%.

Molecular-Dynamics Analysis of the Diffusion of Molecular Hydrogen in All-Silica Sodalite. Van Den Berg, A.W.C., Bromley, S.T., Flikkema, E., Wojdel, J., Maschmeyer, T., Jansen, J.C.: Journal of Chemical Physics, 2004, 120[21], 10285-9