High Propane and Isobutane Adsorption Cooling Capacities in Zirconium-Based Metal–Organic Frameworks Predicted by Molecular Simulations

Abstract

Adsorption cooling systems are emerging alternatives to traditional compression-based cooling systems due to their reduced electricity costs. Metal–organic frameworks (MOFs) have the potential to be ideal adsorbent materials for this application, as they can be tuned to have desired adsorption behavior for different refrigerants. In this work, we studied the adsorption behaviors of propane and isobutane, which are environmentally friendly refrigerants that have been recommended as substitutes for (hydro)­chlorofluorocarbons, in two mesoporous Zr-based MOFs, namely, NU-1000 and NU-1003, which have the same topology but different pore sizes. Both MOFs showed high cooling capacities with the refrigerants, and for isobutane, the cooling capacities were 2 to 4 times higher than MIL-101, which is the only MOF with a previously reported isobutane adsorption cooling capacity