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The methane-based material (H$_2$)$_4$CH$_4$, also called H4M for short, isin essence a methane molecule with 4 physisorbed H$_2$ molecules. While H4M hasexceptionally high hydrogen storage densities when it forms a molecular solid,unfortunately, this solid is only stable at impractically high pressures and/orlow temperatures. To overcome this limitation, we show through simulations thatlonger alkanes (methane is the shortest alkane) also form stable structuresthat still physisorb 4 H$_2$ molecules per carbon atom; we call thosestructures H4-alkanes. We further show via molecular dynamics simulations thatthe stability field of molecular solids formed from H4-alkanes increasesremarkably with chain length compared to H4M, just as it does for regularalkanes. From our simulations of H4-alkanes with lengths 1, 4, 10, and 20, wesee that e.g. for the 20-carbon the stability field is doubled at higherpressures. While even longer chains show only insignificant improvements, wediscuss various other options to stabilize H4-alkanes more. Ourproof-of-principle results lay the groundwork to show that H4-alkanes canbecome viable hydrogen storage materials.

H4-Alkanes: A new class of hydrogen storage material?