Screening adsorbent–water adsorption heat pumps based on an experimental water adsorption isotherm database

Given the large number of existing adsorbent materials, it is an extremely challenging task to perform high-throughput computational or experimental screening of thousands of adsorbent/water working pairs for adsorption heat pumps (AHPs). To speed up the discovery of adsorbent/water working pairs for AHPs, we constructed a database containing 231 existing experimental water adsorption isotherms and evaluated the coefficient of performance for cooling/heating (COPC/COPH) and the specific cooling/heating effects (SCE/SHE) for 231 adsorbent–water working pairs. Moreover, the structure–performance relationships (SPR) between the structural properties of adsorbents, water adsorption characteristics and cooling/heating performance were analyzed. It was revealed that metal–organic frameworks (MOFs) and zeolites are more promising compared with other adsorbents. SPR analysis demonstrated that top-performing adsorbents exhibited high water working capacity (>0.1 kg kg−1), stepwise adsorption with a step position (α) of 0.1–0.4 for cooling and 0–0.2 for heating. These findings pave the way for accelerated design and discovery of adsorbents for water-based AHPs.