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.