High-Throughput Screening for Practical Applications of Metal–Organic Frameworks to Advanced Water-Based Thermal Storage Technologies

The development of efficient adsorbents for water-based adsorption thermal energy storage (ATES) is essential for the large-scale utilization of low-cost and renewable energy, as the performance of these systems highly depends on the choice of adsorbent-water working pair. While metal–organic frameworks (MOFs) have attracted significant attention for thermal energy storage applications, a systematic evaluation of their suitability as adsorbents for water-based ATES remains limited. In this study, we intend to employ high-throughput screening (HTCS) combined with advanced Monte Carlo simulations to systematically screen the experimentally synthesized MOFs included in the novel MOSAEC-DB for the application in our in-house prototype ATES tank. MOSAEC-DB is the most accurate MOFs database, comprising error-free crystal structures and density functional theory (DFT) fitted partial charges. A large number of MOFs are identified that exhibit excellent performance when benchmarked against the current state-of-the-art zeolite materials in a specific application. Based on the performance assessment metrics, including the energy density ( h TES ), working capacity (Δ n ), and regenerability ( R % ), six top performers are selected for their extraordinary adsorbent-water working-pair performance. These top-listed candidates exhibit outstanding thermal stability above 523.15 K (250 °C), as reported in the corresponding literature. The obtained h TES of the best-performing candidates is over 450 kWh/m 3, while commonly used Zeolites (13X and 4A) exhibit between 200 and 400 kWh/m 3, depending on operating conditions. This systematic analysis provides a clear recommendation for the bulk synthesis of these MOFs and their subsequent evaluation in practical, real-world ATES experiments.