Design of Porous Metal-Organic Frameworks for Adsorption Driven Thermal Batteries
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Design of Porous Metal-Organic Frameworks for Adsorption Driven Thermal Batteries Daiane Damasceno Borges1, Guillaume Maurin2, and Douglas S. Galvão1 1 Applied Physics Department, University of Campinas - UNICAMP, Campinas-SP 13083-959, Campinas-SP, Brazil 2 Institut Charles Gerhardt Montpellier UMR CNRS 5253, Université Montpellier 2, 34095 Montpellier cedex 05, France
ABSTRACT Thermal batteries based on a reversible adsorption/desorption of a working fluid (water, methanol, ammonia) rather than the conventional vapor compression is a promising alternative to exploit waste thermal energy for heat reallocation. In this context, there is an increasing interest to find novel porous solids able to adsorb a high energy density of working fluid under low relative vapor pressure condition combined with an easy ability of regeneration (desorption) at low temperature, which are the major requirements for adsorption driven heat pumps and chillers. The porous crystalline hybrid materials named Metal–Organic Frameworks (MOF) represent a great source of inspiration for sorption based-applications owing to their tunable chemical and topological features associated with a large variability of pore sizes. Recently, we have designed a new MOF named MIL-160 (MIL stands for Materials of Institut Lavoisier), isostructural to CAU-10, built from the assembly of corner sharing aluminum chains octahedra AlO4(OH)2 with the 2,5-furandicarboxylic linker substituting the pristine organic linker, 1,4benzenedicarboxylate. This ligand replacement strategy proved to enhance both the hydrophilicity of the MOF and its amount of water adsorbed at low p/p0. This designed solid was synthesized and its chemical stability/adsorption performances verified. Here, we have extended this study by incorporating other polar heterocyclic linkers and a comparative computational study of the water adsorption performances of these novel structures has been performed. To that purpose, the cell and geometry optimizations of all hypothetical frameworks were first performed at the density functional theory level and their water adsorption isotherms were further predicted by using force-field based Grand-Canonical Monte Carlo simulations. This study reveals the ease tunable water affinity of MOF for the desired application.
INTRODUCTION The increasing demand of heating and cooling buildings and vehicles for domestic and industry proposals have pushed scientific and engineer communities to develop new technology for replacing traditional heater-cooler devices. In this context, thermal battery based on the adsorption/desorption mechanism using clean working fluids such as water appear to be a promising alternative [1,2]. Although the physical principle of these batteries is already wellknown and they have been commercialized since 19th century, their low efficiency and lack of environment-friendly adsorbate/adsorbent pairs makes this technology obsolete. Nowadays, the substantially increasing of efficiency is possible thanks to the emergence of new highly porous materi
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