Metal–organic frameworks (MOFs), have emerged as ideal class of materials for the identification of structure–property relationships and for the targeted design of multifunctional materials for diverse applications. While the powder form is most common, for the integration of MOFs into devices, typically thin films of surface anchored MOFs (SURMOFs), are required. Although the quality of SURMOFs emerging from layer‐by‐layer approaches is impressive, previous works revealed that the optimum growth conditions are very different between different types of MOFs and different substrates. Furthermore, the choice of appropriate synthesis conditions (e.g., solvents, modulators, concentrations, immersion times) is crucial for the growth process and needs to be adjusted for different substrates. Machine learning (ML) approaches show great promise for multi‐parameter optimization problems such as the above discussed growth conditions for SURMOF on a particular substrate. Here, this work presents an ML‐based approach allowing to quickly identify optimized growth conditions for HKUST‐I SURMOFs with high crystallinity and uniform orientation. This process can subsequently be used to optimize growth on other types of substrates. In addition, an analysis of the results allows to gain further insights into the factors governing the growth of MOF thin films.
Amorphous, mixed-valency, molybdenum sulfide (MoS
x
) with a proposed formula, [Mo(IV)
4Mo(V)
2(S2
2–)3(S2–)5](SO4)5,
was grown through a one-pot, solvothermal synthesis on multi-walled
carbon nanotubes (MWCNTs) in a gram-scale setup. Optimizing the loading
of the active catalyst relative to the conductive support resulted
in optimized catalytic performance in hydrogen evolution reaction,
reaching down to one of the lowest reported overpotentials, η10 = 140 mV and η100 = 198 mV with a Tafel
slope of 62 mV/dec, for the 6.5 wt % of MoS
x
@MWCNTs. Engineering this amorphous MoS
x
catalyst was made possible through control of the oxidation
state of Mo to avoid the fully reduced MoS2 phases. We
also demonstrate that engineering defects in the MoS
x
catalyst does not require sophisticated techniques (e.g.,
UHV deposition, ion beam sputtering, and pulsed laser ablation) but
can rather be induced simply through controlling the reductive synthesis
conditions.
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