Interaction of molecular nitrogen and oxygen with extraframework cations in zeolites with double six-membered rings of oxygen-bridged silicon and aluminum atoms: A DFT study

Article Abstract:

The interaction of N2 and O2 with extraframework cautions of zeolite frameworks is studied by DFT. The calculated small N2 adsorption energy for Li(sub +) cautions at SII sites suggests that these sites do not take part in the sorption process in agreement with results of NMR studies and Monte Carlo simulations.

Nitrogen Compounds, Oxides

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Vibrational modes of double six-member rings of oxygen-bridged silicon and aluminum atoms in zeolites: a DFT study

Article Abstract:

Density functional theory (DFT) used the B3LYP method to study the vibrational modes of double six-member ring (D6R) clusters with general composition (M(super n+))x/nH12Si(sub 12-x)Al(sub x)O18 (where x=0.2 and M=H(super +), Na(super +), K(super +), Ca(super 2+), Li(super 2+)).

Science & research, Zeolites, Research, Chemistry, Physical and theoretical, Physical chemistry, Structure, Atomic properties

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