Accelerating discovery of MOFs for hydrogen storage via machine learning in energy related applications.

Hydrogen is a promising clean energy carrier, but its low energy density necessitates advanced storage solutions. Metal-Organic Frameworks (MOFs) offer high tunability and porosity for efficient hydrogen adsorption. This work combines Grand Canonical Monte Carlo (GCMC) simulations with machine learning, employing Feed-Forward (FNN) and Pattern Recognition (PRNN) neural networks optimized via Equilibrium Optimizer and Genetic Algorithm. The integrated approach predicts gravimetric and volumetric hydrogen storage capacities across 98,695 metal-organic frameworks under temperature-pressure swing conditions. Pore volume and void fraction emerged as dominant structural descriptors. The models identified 12 top-performing MOFs exceeding MOF-5 in both gravimetric (8.27 wt.%) and volumetric (51.94 g-H2/L) capacities, demonstrating the power of ML-accelerated screening for next-generation hydrogen storage materials.