Effect of Loading on the Water Stability of the Metal–Organic Framework DMOF-1 [Zn(bdc)(dabco)0.5]

Monte Carlo simulations. Our molecular simulations strongly suggest that degradation of DMOF-1 by water is driven by water adsorption at defect sites in the MOF. Interestingly, it was observed that DMOF-1 can remain stable if it adsorbs less water than the 1 mmol/g necessary to initiate degradation within the framework. Even though the rate of hydrolysis increases at higher temperatures, the degradation threshold for DMOF-1 remains 1 mmol/g regardless of temperature. This suggests that at sufficiently elevated temperatures (above ∼50 °C) DMOF-1 is stable toward water vapor at all relative humidities.