A Probabilistic Framework for Multicriteria Assessment of 2D Materials for Hydrogen Storage

Hydrogen storage remains a major barrier to the hydrogen economy due to safety, efficiency, and cost limitations. While 2D materials show strong potential for solid-state storage, most studies focus on single metrics and overlook key trade-offs. This work provides a comprehensive probability-based multicriteria assessment integrating activation energy, operating pressure, and gravimetric capacity into a unified performance index (Pt × 106). The approach enables uncertainty–aware comparison and realistic material screening. Top performers, including γ-AlH3, Ti-based MXenes, and VS2, show balanced properties with activation energies of 60–90 kJ/mol, pressures < 40 bar, and capacities > 8 wt %. This framework supports holistic optimization of hydrogen storage materials.