Investigation of Metal-organic Frameworks and Fluorocarbon Refrigerants Promising for Adsorption Cooling Systems

Abstract

Adsorption cooling systems are emerging as cost-effective alternatives to traditional compression-based systems, with a focus on 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 MOFs for their potential in 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 structure, suitable for gas adsorption. By 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 helped assess the MOFs' cooling performance. C2F4 showed promises as a fluoroolefin (FO), identifying four MOFs as promising candidates. Among them, MIL-53-Fe-Cl with C2F4 emerged as the best option, balancing high loading capacity and favorable enthalpy. Additional simulations, including radial distribution functions (RDF) 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