Journal
PHYSICAL REVIEW LETTERS
Volume 97, Issue 5, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.97.056104
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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 wt % 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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