Identification and use of an isomorphously substituted molecular sieve material for gas separation

A method for the identification of an isomorphously substituted molecular sieve material having structural frameworks substituted with a preselected substitution element for a framework element of the molecular sieve material that will result in a preferred transport controlling window size range for the optimal separation of a target gas component from a gaseous mixture containing said target gas component, which method comprising:

• a) determining the optimum transport controlling window size range needed adsorb said target gas component from said gaseous mixture;
• b) selecting a molecular sieve material having a transport controlling window size close to, but outside of said optimum transport controlling window size range for the adsorption of said target gas component from said gaseous mixture;
• c) obtaining the following data thr the selected molecular sieve material:
• space group symmetry, lattice constants and vectors along three axes corresponding to said space group symmetry, and atomic positions with the transport controlling window;
• d) selecting at least one substitution element that can be isomorphously substituted for a portion of a framework element of the structured molecular sieve material;
• e) determining the amount of the substitution element necessary for an isomorphous substitution of the substitution element for the portion of the framework element to form an isomorphously substituted molecular sieve material;
• f) entering the data obtained in step c) above into a Density Functional Theory simulation package;
• and
• g) calculating the transport controlling window size value by use of a Density Functional Theory simulation package to model the framework structure of the isomorphously substituted molecular sieve material, which model comprises at least one predicted window size of isomorphously substituted molecular sieve material.