Year: 2006
Type: article
Abstract: 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.
Source: Physical Review Letters
Authors: Hoonkyung Lee, Woon Ih Choi, Jisoon Ihm
Institution: Seoul National University
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2057544815