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Issue 41, 2015
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Acidity of two-dimensional zeolites

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Abstract

Hybrid quantum mechanics:molecular mechanics (QM/MM) calculations of absolute deprotonation energies are performed with periodic boundary conditions for Brønsted sites of aluminosilicate bilayers with various Al/Si ratios (two-dimensional zeolite). The supercell method is applied and density functional theory is used. Much lower values are obtained (1042, 1069 and 1091 kJ mol−1 for Al/Si = 1/63, 1/7 and 1/3, respectively) than those for bulk zeolites (1233 kJ mol−1 for H-chabazite with Al/Si = 1/11). We ascribe the much lower deprotonation energy to the smaller effective dielectric constant (1.6–1.9) of an ultra-thin dielectric in a vacuum compared to that of the corresponding bulk systems (3.0 for H-chabazite), which leads to a better stabilization of the charge created upon deprotonation.

Graphical abstract: Acidity of two-dimensional zeolites

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Publication details

The article was received on 26 Aug 2015, accepted on 14 Sep 2015 and first published on 06 Oct 2015


Article type: Paper
DOI: 10.1039/C5CP05088J
Phys. Chem. Chem. Phys., 2015,17, 27873-27882
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    Acidity of two-dimensional zeolites

    M. Rybicki and J. Sauer, Phys. Chem. Chem. Phys., 2015, 17, 27873
    DOI: 10.1039/C5CP05088J

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