Brønsted activity of two-dimensional zeolites compared to bulk materials
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منابع مشابه
Brønsted activity of two-dimensional zeolites compared to bulk materials.
Different reactivity parameters yield different results for the relative acidity of zeolitic Brønsted sites in thin films and in bulk materials. Whereas the adsorption energies of ammonia and pyridine are about the same, the energy of deprotonation is much lower for two-dimensional systems than for three-dimensional systems. It is shown that this is due to the smaller effective dielectric const...
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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/...
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ژورنال
عنوان ژورنال: Faraday Discussions
سال: 2016
ISSN: 1359-6640,1364-5498
DOI: 10.1039/c5fd00207a