Transition Metal-Decorated Nanotubes and C 60; high-capacity hydrogen storage mediumIntroduction | 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
Developing safe, cost-effective, and practical means of storing hydrogen is crucial for the advancment of hydrogen and fuel-cell technologies
The current state-of-the-art does not provide any material that meets the required storage capacity of 6 wt% set by DOE
Therefore, studies based on accurate quantum mechanical calculations to predict new materials and/or design new routes to engineer materials properties are important and needed to solve the hydrogen storage problem
Here using first-principles density functional theory, we show that a single light-transition metal such as Ti absorbed on a SWNT or C60 can dissociate hydrogen molecules with zero activation energy barrier and strongly bonds not ONE, not TWO, not THREE but FOUR H2 molecules! At high metal coverage, the system is able to reversible absorb hydrogen molecules up to 8 wt%!