Site-Specific Adsorption of CO2 in Zeolite NaK-A
Journal article, 2018

Zeolite vertical bar Na-12 vertical bar-A is a commercial adsorbent, and its CO2-over-N-2(CH4) selectivity can be further enhanced kinetically by replacing Na+ in the 8-ring windows that control gas diffusion with large cations. In this study, samples of zeolite vertical bar Na12-xKx vertical bar-A with x = 0.0, 0.8, 2.0, and 3.0 were prepared, and the positions of adsorbed CO2 molecules were determined using in situ neutron powder diffraction through profile refinement. Adsorbed CO2 molecules were located at three different sites within the large alpha-cavities in the zeolite structure, revealing the interaction between the adsorbed CO2, and the host framework. The number of CO2 molecules at each site depends on CO2 pressure and follows site-specific CO2 isotherms described with a Langmuir model. Most of the CO2 molecules in zeolite vertical bar Na12-xKx vertical bar-A bridge two cations at neighboring 8-ring sites. These are relatively weakly physisorbed, and therefore, most of the working capacity of CO2 adsorption is related to this site. The CO2 molecules at the second most populated site are coordinated to a cation in the 8-ring plane. Some of them seemed to form chemical bonds with the O atoms of the framework as carbonate like species and acted as chemisorption. The remaining minor fraction of CO2 is directly attracted by Na+ at the 6-rings. The different positioning of physisorbed CO2 and the presence of chemisorbed CO2 was confirmed by in situ infrared spectroscopy.


Przemyslaw Rzepka

Stockholm University

Zoltan Bacsik

Stockholm University

Stef Smeets

Stockholm University

Thomas C. Hansen

Institut Laue-Langevin

Niklas Hedin

Stockholm University

Dariusz Wojciech Wardecki

Chalmers, Chemistry and Chemical Engineering, Energy and Material, Environmental Inorganic Chemistry 2

University of Warsaw

Journal of Physical Chemistry C

1932-7447 (ISSN) 1932-7455 (eISSN)

Vol. 122 47 27005-27015

Subject Categories

Inorganic Chemistry

Materials Chemistry

Structural Biology



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