Computational Study on Thermodynamic and Structural Properties of ZSM-5 Doped by Al/Fe and Al/P

Abstract

Configurational averaging technique is adopted via lattice statics approach to obtain the thermodynamic and structural properties of ZSM-5 containing various impurity content. Different Si:Al:Fe and Si:Al:P ratios within o-ZSM-5 and m-ZSM-5 frameworks have been studied. The results show that the third type of atom (Fe or P) incorporated to aluminosilicate ZSM-5 plays an important role on the structural stability of zeolite. It is indicated that the lattice enthalpy of aluminosilicate ZSM-5 is highered when doping with Fe, but it is lowered when doping with P. It is found that for o-ZSM-5 doped by Al/Fe and Al/P, the values of bond lengths, as well as and bond angles, are close to those for siliceous o-ZSM-5. However, for m-ZSM-5 doped by Al/Fe and Al/P, the values of are slightly longer whereas and are smaller compared with those for siliceous m-ZSM-5.