A priori control of zeolite phase competition and intergrowth with high-throughput simulations

Abstract

Selectivity control in zeolite synthesis: Zeolites are widely used in many industrial applications, but despite decades of research, their synthesis still relies on trial-and-error approaches. Complex nucleation mechanisms and topological diversity lead to strong phase competition, complicating the issue of rational design of zeolite synthesis. Using atomistic simulations, literature mining, human-computer interaction, synthesis, and characterization, Schwalbe-Koda et al . developed a computational strategy that enables a priori control of phase selectivity in zeolite synthesis (see the Perspective by Chaikittisilp and Okubo). This approach uses several metrics for designing organic structure–directing agents to crystallize target zeolites with controlled phase competition and intergrowth. These results may have profound implications for the materials science community if this method is shown to be successful in the synthesis of practically useful uncommon zeolites. —YS