Influence of Missing Linker Defects on the Thermal Conductivity of Metal–Organic Framework HKUST‑1

Although
metal–organic frameworks (MOFs) are promising materials
for gas storage and separation applications, the heat released during
the exothermic adsorption process can potentially negatively impact
their practical utility. Thermal transport in MOFs has not been widely
studied, and among the relatively few reports on the topic, MOFs have
either been assumed to be defect free or the presence of defects was
not discussed. However, defects naturally exist in MOFs and can also
be introduced intentionally. Here, we investigate the effect of missing
linker defects on the thermal conductivity of HKUST-1 using molecular
dynamics (MDs) simulation and the Green–Kubo method. We found
that missing linker defects, even at low concentrations, substantially
reduce the thermal conductivity of HKUST-1. If not taken into account,
the presence of defects could lead to significant discrepancies between
experimentally measured and computationally predicted thermal conductivities.