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

Area of Science:

• Materials Science
• Chemical Engineering
• Renewable Energy

Background:

• Efficient adsorbents are crucial for water-based adsorption thermal energy storage (ATES) systems, enabling the use of renewable energy.
• Metal-organic frameworks (MOFs) show promise for thermal energy storage, but systematic evaluations for water-based ATES are limited.

Purpose of the Study:

• To systematically screen experimentally synthesized MOFs using high-throughput methods and Monte Carlo simulations for water-based ATES applications.
• To identify top-performing MOF candidates by evaluating energy density, working capacity, and regenerability.

Main Methods:

• Utilized high-throughput screening (HTCS) combined with advanced Monte Carlo simulations.
• Screened MOFs from the MOSAEC-DB database, which contains accurate crystal structures and DFT-fitted partial charges.
• Assessed performance based on energy density (h_TES), working capacity (Δn), and regenerability (R%).

Main Results:

• Identified numerous MOFs outperforming state-of-the-art zeolite materials in water-based ATES.
• Selected six top-performing MOFs with excellent thermal stability (>523.15 K).
• Achieved an energy density (h_TES) over 450 kWh/m³ for the best MOF candidates, compared to 200-400 kWh/m³ for zeolites (13X, 4A).

Conclusions:

• The study provides a clear recommendation for the bulk synthesis of selected MOFs for practical ATES applications.
• Identified MOFs offer a significant advancement over traditional zeolites for thermal energy storage.
• This systematic screening approach facilitates the development of next-generation ATES systems.