Systematic Search of Suitable Metal-Organic Frameworks for Thermal Energy-Storage Applications with Low Global Warming Potential Refrigerants

Edder J. García, Daniel Bahamon, Lourdes F. Vega

Research output: Contribution to journalArticlepeer-review

14 Scopus citations


Refrigeration processes based on physical adsorption are promising candidates for replacing high energy-intensive vapor compression cycles. Such adsorption-based refrigeration cycles facilitate the application of renewable energies and allow energy storage, that is, both cold thermal energy storage (CTES) and TES. In CTES and TES applications, the choice of a suitable adsorbent-refrigerant working pair plays a crucial role. In this work, we have conducted the first computational screening of experimentally available metal-organic frameworks (MOFs) for CTES and TES units using three low-global warming potential (GWP), fourth-generation refrigerants: hydrofluoroolefin (HFO) R1234yf, R1234ze(E), and the blend R513A, in order to search for the best MOF-refrigerant pair for this application. For comparison, the third-generation refrigerant R134a currently in use is also considered. The choice of these refrigerants is based on the need to deploy low-GWP refrigerants after the ratification of Kigali's agreement, suitable for different cooling applications. A total of 40 MOFs, belonging to several representative structural families were studied, including IRMOF, M-MOF-74, ZIF, COF, NU, and MIL topologies. We conducted Grand Canonical Monte Carlo simulations to establish a relationship between the adsorptive capacity and material properties. Results show that MOFs with open metal sites have a strong interaction with R1234yf and R1234ze(E), making them more suitable for TES. Conversely, MOFs presenting large pore sizes, such as Cr-MIL-101 and IRMOF-10, MOF-200, have a low affinity for HFO and large working capacities, showing a considerably higher CTES energy density than the currently used activated carbons/R134a pairs. It is also observed that the M-MOF-74 family is not suitable for CTES under the given operating conditions, but some of them may be appropriate for TES applications. Therefore, this study guides the selection of MOFs suitable for thermal-storage applications with this new class of low-GWP refrigerants, helping in meeting cooling global demand combined with intermittent sources of energy in a step toward achieving the sustainable energy scenario.

Original languageBritish English
Pages (from-to)3157-3171
Number of pages15
JournalACS Sustainable Chemistry and Engineering
Issue number8
StatePublished - 1 Mar 2021


  • adsorption
  • environmentally friendly refrigeration processes
  • hydrofluoroolefins
  • MOF/refrigerant pairs
  • molecular simulations
  • thermal energy storage


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