H₂ Storage Projects

Transition Metal-Decorated Nanotubes and C ₆₀; high-capacity hydrogen storage medium

Introduction | Dissociative Absorption of H2 | Molecular Absorption | 4th top-H2 | The lowest energy isomer | Bonding Mechanism | Does Pt/Pd also work? | MD simulations | High concentration metal-coverages | Ti-decorated C60 | Conclusions

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Reversible Storage by constructive desorption at high temperatures!

		0.5 ps MD simulation at 300 K, indicating everything is stable.
		0.5 ps MD simulation at 450 K, indicating everything is stable.
		0.5 ps MD simulation at 850 K, indicating constructive desorption of a hydrogen molecule.

To test system stability, we performed high-temperature quantum molecular dynamics (MD) simulations on t80TiH 2-3H2. In total, we have carried out a 1.5 ps MD simulations with a Langevin thermostat for temperatures ranging from 200 K to 900 K. We observe an associative desorption of a H2 molecule (i.e, two H atoms come together to form H 2 and leave the system) at around 800 K. While a 1.5 ps time MD simulation is already computationally quite costly, it is not long enough to get statistically meaningful values for the temperature. However, it does suggest that the system is quite stable and that it is possible to extract the H 2 molecules without breaking the Ti-C bonding or removing the TiH2 from the nanotube.

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