2006/08/08 by Hoonkyung Lee, Woon Ih Choi, Jisoon Ihm · 1 citation
Physics and Astronomy · #cond-mat.mtrl-sci #cond-mat.soft
paper · pdf · doi:10.1103/physrevlett.97.056104
published as Physical Review Letters v.97, p.056104 (2006) · 4 pages, 3 figures
arxiv created 2006/08/08 · arxiv updated 2009/12/01
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/m3 respectively near ambient conditions. We also propose ``thermodynamically usable hydrogen capacity" as a criterion for comparing different storage materials.