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.