@article{MI2026138370,
title = {Hybrid H2 storage in ZIF-8 and THF-driven Hydrates: A molecular simulation study at the microsecond scale},
journal = {Fuel},
volume = {415},
pages = {138370},
year = {2026},
issn = {0016-2361},
doi = {https://doi.org/10.1016/j.fuel.2026.138370},
url = {https://www.sciencedirect.com/science/article/pii/S0016236126001237},
author = {Fengyi Mi and Hongjuan Sun and Wei Li and Bin Fang and Zhun Zhang and Bowen Sha and Thijs J.H. Vlugt and Othonas A. Moultos and Fulong Ning},
keywords = {Hydrogenstorage, MOF, Molecular dynamics simulation, Binary hydrogen hydrate, Physisorption.},
abstract = {Hydrogen can play a central role in a fossil-free energy economy, yet its implementation is hindered by the lack of safe, dense, and efficient storage methods. Hybrid H2 physisorption-hydrate formation, which combines physisorption in porous materials with encapsulation in clathrate hydrates, presents a promising route, but the fundamental synergistic mechanisms remain largely elusive. Here, we perform microsecond-scale molecular dynamics simulations to study the hybrid H2 storage process in the hydrophobic metal–organic framework ZIF-8 seeded with THF hydrate nanoparticles. The results indicate that ZIF-8 rapidly physisorbs H2, while effectively excluding H2O and THF. Our simulations reveal a dynamic, three-step hybrid storage pathway, i.e., (1) ZIF-8 selectively adsorbs and enriches H2 within its pores, creating a high local H2 concentration; (2) The growing binary H2-THF hydrate crystals selectively capture the H2; (3) Transfer of H2 from the ZIF-8 to the hydrate until the hydrogen source transfer reaches a dynamic equilibrium. This hybrid storage method results in a total H2 storage capacity reaching 1.82 wt%, exceeding the storage capacity of either physisorption or THF-driven hydrate formation alone. These findings provide critical molecular-level insights, showing that coupling hydrophobic ZIF-8 with hydrate promoters is a highly effective strategy for developing next-generation H2 storage methods.}
}