Due to their nanoporous framework structures, zeolites have been widely used as catalysts, adsorbents, and ion exchangers in many industrial fields. Discovering zeolitic materials with new structures and desired functions is one of the most important tasks in the zeolite community. Traditional zeolite discovery relies primarily on low-efficiency trial-and-error processes. So far, many computational and experimental efforts have been devoted to the designed synthesis of zeolitic materials, representing a promising highway toward function-led discovery of nanoporous materials. In particular, the design of structure-directing agents, the design of target zeolites via structure enumeration, and the reorganization of disassembled building layers have led to the discovery of dozens of unprecedented zeolitic structures in the past 5 years. In this Perspective, we briefly discuss these advances and describe the research efforts that are needed in the coming era of function-led zeolite discovery.
To boost function-led discovery of new zeolites with desired pores and properties, millions of hypothetical zeolite structures have been predicted via various computational approaches. It is now well accepted that most of these predicted structures are experimentally unrealisable under conventional synthetic conditions. Many structure evaluation criteria have been proposed to screen out unfeasible structures, among which the framework density-framework energy correlation criterion and the local interatomic distances criteria are the most frequently used. However, many hypothetical structures passing these criteria have been found unfeasible because of the existence of highly distorted framework rings. Here, we propose a new set of structure evaluation criteria to screen out such unfeasible structures. After optimising all existing zeolite structures as silica polymorphs, we find that the closest non-adjacent OO distances in existing zeolite rings generally show a normal distribution. By comparing the closest non-adjacent OO distances between existing and hypothetical zeolite structures, we are able to screen out many unfeasible hypothetical zeolite structures with distorted rings that are deemed feasible according to previous structure evaluation methods.
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