Journal article
Intrinsic D2/H2 selectivity of NaX Zeolite: Interplay between adsorption and kinetic factors
The Journal of Physical Chemistry C, Vol.119(27), pp.15373-15380
2015
Abstract
We present the first calculations of intrinsic D2 over H2 (D2/H2) selectivity in well-defined crystalline nanoporous material, namely, NaX zeolite. Feynman path integrals with realistic force field (Kowalczyk, P.; Gauden, P. A.; Terzyk, A. P.; Pantatosaki, E.; Papadopoulos, G. K. J. Chem. Theory Comput. 2013, 9, 2922-2929) are used to calculate zero- and finite-pressure adsorption D2/H2 selectivity on NaX at 77 K. The kinetic selectivity is computed by classical molecular dynamics with Feynman-Hibbs quantum effective potentials. We found that within Henry's law region the intrinsic D2/H2 selectivity of NaX is only ∼1.22-1.31. On the contrary, the theoretical and experimental adsorption D2/H2 selectivities on NaX are 1.49 and 1.6, respectively. A reduction of adsorption selectivity by approximately 13-19% is explained by faster self-diffusion of H2 than D2 molecules in NaX crystal (i.e., normal isotope kinetic effect on self-diffusion). Our results clearly demonstrate the interplay between adsorption and kinetic factors that may have important implications for separation of H2/D2 mixtures using permselective nanoporous membranes.
Details
- Title
- Intrinsic D2/H2 selectivity of NaX Zeolite: Interplay between adsorption and kinetic factors
- Authors/Creators
- P. Kowalczyk (Author/Creator)A.P. Terzyk (Author/Creator)P.A. Gauden (Author/Creator)S. Furmaniak (Author/Creator)E. Pantatosaki (Author/Creator)G.K. Papadopoulos (Author/Creator)
- Publication Details
- The Journal of Physical Chemistry C, Vol.119(27), pp.15373-15380
- Publisher
- American Chemical Society
- Identifiers
- 991005544639107891
- Copyright
- © 2015 American Chemical Society.
- Murdoch Affiliation
- School of Veterinary and Life Sciences
- Language
- English
- Resource Type
- Journal article
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- Citation topics
- 2 Chemistry
- 2.22 Inorganic & Nuclear Chemistry
- 2.22.336 Metal-Organic Frameworks
- Web Of Science research areas
- Chemistry, Physical
- Materials Science, Multidisciplinary
- Nanoscience & Nanotechnology
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- Chemistry