Combinatorial Search for Optimal Hydrogen-Storage Nanomaterials Based on Polymers

Details Combinatorial Search for Optimal Hydrogen-Storage Nanomaterials Based on Polymers Combinatorial Search for Optimal Hydrogen-Storage Nanomaterials Based on Polymers

2006-08-08

arxiv.org/abs/cond-mat/0608184v1

Physical Review Letters v.97, p.056104 (2006)

Physics

Condensed Matter

Materials Science

4 pages, 3 figures

Scientific paper

10.1103/PhysRevLett.97.056104

We perform an extensive combinatorial search for optimal nanostructured hydrogen storage materials among various metal-decorated polymers using first-principles density-functional calculations. We take into account the zero-point vibration as well as the pressure- and temperature-dependent adsorption-desorption probability of hydrogen molecules. An optimal material we identify is Ti-decorated cis-polyacetylene with reversibly usable gravimetric and volumetric density of 7.6 weight percent and 63 kg/m^3 respectively near ambient conditions. We also propose ``thermodynamically usable hydrogen capacity" as a criterion for comparing different storage materials.

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