Investigation of metal-organic frameworks and fluorocarbon refrigerants promising for adsorption cooling systems

Adsorption cooling systems are emerging as cost-effective alternatives to traditional compression-based systems owing to their sustainability and energy efficiency. Porous hybrid metal-organic framework (MOF) materials offer promising properties for reducing power consumption and minimizing the environmental impact of synthetic refrigerants. This study explores the potential of MOFs for fluorocarbon adsorption cooling. As a model, we considered C₂F₄ and C₂F₆, which are widely used in different industries. We initially selected 100 popular MOFs known for their crystalline porous structures, which were suitable for gas adsorption. After a screening based on the kinetic diameters of C₂F₄ and C₂F₆, 50 candidates were shortlisted for grand canonical Monte Carlo (GCMC) simulations. N₂ adsorption studies validated the potential of these MOFs for cooling applications. Thermodynamic and pressure-swing loading data specific to C₂F₄ and C₂F₆ were used to assess the cooling performance of these MOFs. C₂F₄ showed promise as a fluoroolefin (FO), identifying four MOFs as promising candidates. Among them, MIL-53-Fe-Cl with C₂F₄ emerged as the best candidate, balancing the high loading capacity and favorable enthalpy. Additional simulations, including radial distribution functions (RDFs) and periodic density functional theory (DFT), provided insights into the interactions between MIL-53-Fe-Cl and C₂F₄, guiding future developments in MOF-based cooling materials.