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Combinatorial Search for Optimal Hydrogen-Storage Nanomaterials Based on Polymers

Hoonkyung Lee·Woon Ih Choi·Jisoon Ihm
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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 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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Hoonkyung Lee, Woon Ih Choi, Jisoon Ihm. 2006-08-08. Combinatorial Search for Optimal Hydrogen-Storage Nanomaterials Based on Polymers. https://doi.org/10.1103/physrevlett.97.056104

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