화학공학소재연구정보센터
Journal of Molecular Catalysis A-Chemical, Vol.158, No.1, 481-486, 2000
Quantum-chemical investigation of the formation of Lewis acid centers of high-siliceous zeolites
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 NH3 and CO adsorption energies on these L-centers allowed for conclusion about their relative acidity.