Unified Roadmap for ZIF-8 Nucleation and Growth: Machine Learning Analysis of Synthetic Variables and Their Impact on Particle Size and Morphology

Metal–organic frameworks (MOFs) have settled in the scientific community over the last decades as versatile materials with several applications. Among those, zeolitic imidazolate framework 8 (ZIF-8) is a well-known MOF that has been applied in various and diverse fields, from drug-delivery platforms to microelectronics. However, the complex role played by the reaction parameters in controlling the size and morphology of ZIF-8 particles is still not fully understood. Even further, many individual reports propose different nucleation and growth mechanisms for ZIF-8, thus creating a fragmented view for the behavior of the system. To provide a unified view, we have generated a comprehensive data set of synthetic conditions and their final outputs and applied machine learning techniques to analyze the data. Our approach has enabled us to identify the nucleation and growth mechanisms operating for ZIF-8 in a given sub-space of synthetic variables space (chemical space) and to reveal their impact on important features such as final particle size and morphology. By doing so, we draw connections and establish a hierarchy for the role of each synthetic variable and provide with rule of thumb for attaining control on the final particle size. Our results provide a unified roadmap for the nucleation and growth mechanisms of ZIF-8 in agreement with mainstream reported trends, which can guide the rational design of ZIF-8 particles which ultimately determine their suitability for any given targeted application. Altogether, our work represents a step forward in seeking control of the properties of MOFs through a deeper understanding of the rationale behind the synthesis procedures employed for their synthesis.