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Calculations of the geometries and energies of the alkaline mordenites (MOR) CsxNa1–xMOR (where x = 0, 0.25, 0.5, 0.75, and 1) with and without toluene are reported. Differential scanning calorimetry (DSC) experiments are also shown. First, a structural stabilization of a pure silica zeolite was performed. Then four structures with different positions of the sodium atoms of the MOR with a molar ratio...
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