Adsorption and diffusion in zeolites: the pitfall of isotypic crystal structures

N. E. R. Zimmermann, M. Haranczyk, M. Sharma, B. Liu, B. Smit, and F. J. Keil, Adsorption and diffusion in zeolites: the pitfall of isotypic crystal structures Mol. Simul. 37 (12), 986 (2011) http://dx.doi.org/10.1080/08927022.2011.562502

Abstract: The influence of isotypic crystal structures on adsorption and diffusion of methane in all-silica LTA, SAS and ITE zeolites is studied. Results obtained with the experimental structures are compared with structure predictions and approximations that are commonly employed. The results indicate that diffusion coefficients are much more affected than Henry coefficients. In fact, orders of magnitude deviations in the diffusivity can be observed and a systematic parameter study finally gives rise to the correlation between structure sensitivity and diffusion-window size.

© Berend Smit 2013