Design of organic structure directing agents for polymorph A zeolite beta

Zeolite beta is a crystalline material with layer-type faulting. The two end members with perfect crystalline order are beta A and beta B. While zeolite beta in faulted form is a widely used industrial catalyst, additional applications may be possible with the perfect crystalline forms. We here computationally design chemically synthesizable organic structure directing agents that may aid the nucleation and growth of pure zeolite beta A, excluding the competing product zeolite beta B.