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Hydrogen storage on volleyballene

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Abstract

This study is devoted to the hydrogenation of the recently predicted volleyballene (Sc20C60) compound. The hydrogenation produces structures with 24 and 70 H atoms, respectively. Twelve of the 20 available Sc atoms and C5 rings are found as preferred sites for hydrogenation. DFT calculations attest a H2 uptake capacity of 4.20 wt% for the heavily hydrogenated structure (Sc20C60H70), and a corrected −0.11 eV/H2 adsorption energy value. Calculated entalphy (negative) and entropy (positive) values assure that the hydrogenation reaction of volleyballene can be achieved at ambient temperature. The heavily hydrogenated structure holds a 1.1 eV HOMO–LUMO gap value and it does not feature imaginary frequencies attesting its experimental convenience.

Graphical abstract: Hydrogen storage on volleyballene

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Publication details

The article was received on 28 Mar 2018, accepted on 06 Aug 2018 and first published on 06 Aug 2018


Article type: Communication
DOI: 10.1039/C8CP01987H
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    Hydrogen storage on volleyballene

    A. Tlahuice-Flores, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C8CP01987H

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