Abstract
AM1 quantum-chemical model calcualtions of the dealumination process in high-siliceous zeolites have confirmed the thermodynamical possibility of Lewis center formation mechanism previously suggested by other authors. The structure and local charge distribution for the Lewis centers of two arts produced at this process were studied in detail. The calculated values of the NH 3 and CO adsorption energies on these L-centers allowed for conclusion about their relative acidity.
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