(388f) Towards More Complete Energy Landscapes of Zeolites: The Energetics of Zeolites with Comprehensive Ranges of Framework Topologies and Different Substituting Tetrahedral Atoms
The contents and locations of substitutes in the zeolite frameworks are one of the key factors determining the physicochemical properties of zeolites. Systematic evaluation of the characteristics of zeolites with a wide variety of framework topologies, a wide range of substituting contents, and various locations of substitutes is of great significance, but very challenging due to the limited ranges of the realizable chemical compositions in the existing zeolites as well as the limitation of the current analytical techniques.
Here, we present the systematic computational evaluation of the energetics of trivalent atom-substituted zeolites with 218 existing framework topologies at different substituting contents using the lattice-energy minimization technique with the aid of the Monte Carlo sampling. The results coincide well with the structural knowledge obtained experimentally. The relation between the relative framework energies versus the substituting contents varies in accordance with the framework topologies, suggesting that the relative thermodynamic stability of zeolites depends not only on the framework topologies, but also on the contents of substituting atoms . The effects of types of the substituting atoms (i.e., B, Al, and Ga) and the counterions (i.e., H+ and Na+) on the energetics of zeolites are also discussed in a context of their structure-directing functions
 K. Muraoka, W. Chaikittisilp, T. Okubo, J. Am. Chem. Soc., doi: 10.1021/jacs.6b01341.