Theoretical investigation of layered zeolite frameworks: Surface properties of 2D zeolites

• Surface properties of 2D-zeolites (synthesized and hypothetical) are reported.
• A novel method for accurate calculations of adsorption enthalpies is proposed.
• Effects contributing to changes in binding energies are described and analyzed.

Surface properties of layered zeolite frameworks, or 2D zeolites, derived from zeolites UTL and ITH are probed by interaction with several small molecules (CH4, CO2, H2O, H2, N2). The dominant feature of the 2D zeolites is the dense grid of the surface silanol groups formed after dissolution of the double 4-member ring building units of the parent 3D zeolites. Compared to the original 3D zeolite frameworks, several distinctive effects contribute to the changes in binding energies: (i) hydrogen-bond and electrostatic interactions with surface silanols, (ii) the confined space effect enhancing dispersion interactions in 3D zeolites and (iii) structural flexibility of 2D zeolites.

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