Combinatorial Search for Optimal Hydrogen-Storage Nanomaterials Based on Polymers

Hoonkyung Lee, Woon Ih Choi, and Jisoon Ihm
Phys. Rev. Lett. 97, 056104 – Published 4 August 2006

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 63kg/m3, respectively, near ambient conditions. We also propose “thermodynamically usable hydrogen capacity” as a criterion for comparing different storage materials.

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  • Received 24 March 2006

DOI:https://doi.org/10.1103/PhysRevLett.97.056104

©2006 American Physical Society

Authors & Affiliations

Hoonkyung Lee, Woon Ih Choi, and Jisoon Ihm*

  • Department of Physics and Astronomy, FPRD, and Center for Theoretical Physics, Seoul National University, Seoul 151-747, Korea

  • *Corresponding author. Electronic address: jihm@snu.ac.kr

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Vol. 97, Iss. 5 — 4 August 2006

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