Heat Transfer in Metal Organic Frameworks during Gas Adsorption

Fast heat transfer during gas adsorption into metal-organic frameworks (MOFs) plays a key role in improving their efficiency for gas storage. Despite its importance, full understanding of heat transfer during gas adsorption into MOFs is still lacking. Using molecular modeling, we have investigated the transient phenomena related to heat and mass transfer within MOFs during gas adsorption. Our study reveals that heat transfer in MOF occurs much faster than gas diffusion. However, poor thermal transport within pure gas region prevents fast release of heat generated during adsorption. With respect to the effect of MOF size on its storage efficiency, we show that the density of adsorbed gas for bigger MOFs is lower due to higher temperature rises occurring during gas adsorption. Moreover, adsorption time is longer for bigger MOFs with respect to smaller MOFs.