Calcium-Decorated Carbon Nanotubes for High-Capacity Hydrogen Storage

Details Calcium-Decorated Carbon Nanotubes for High-Capacity Hydrogen Storage Calcium-Decorated Carbon Nanotubes for High-Capacity Hydrogen Storage

2009-01-17

arxiv.org/abs/0901.2598v1

Physics

Condensed Matter

Materials Science

14 pages, 4 figures

Scientific paper

Using first-principles calculations, we perform a search for high-capacity hydrogen storage media based on individually dispersed calcium atoms on doped or defective carbon nanotubes. We find that up to six H2 molecules can bind to a Ca atom each with a desirable binding energy of ~0.2 eV/H2. The hybridization of the empty Ca 3d states with the H2 sigma states contributes to the H2 binding, and Ca clustering is suppressed by preferential binding of Ca atoms to doped boron and defect sites dispersed on carbon nanotubes. We also show that individual Ca-decorated B-doped CNTs with a concentration of ~6 at. % B doping can reach the gravimetric capacity of ~5 wt % hydrogen.

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