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Combinatorial Search For Optimal Hydrogen-Storage Nanomaterials Based On Polymers

PHYSICAL REVIEW LETTERS, no. 5 (2006): 056104-056104

Cited: 233|Views11

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pubmed.ncbi.nlm.nih.gov academic.microsoft.com arxiv.org

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thermodynamicshydrogen storagefirst principle

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 mol...More

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Hoonkyung Lee

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Woon Ih Choi

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Jisoon Ihm

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