Hydrogen Adsorption on Ru-Encapsulated, -Doped and -Supported Surfaces of C60

Navaratnarajah Kuganathan, Alexander Chroneos

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    Hydrogen is considered as one of the promising clean energy sources for future applications including transportation. Nevertheless, the development of materials for its storage is challenging particularly as a fuel in vehicular transport. In the present study, density functional theory simulations for hydrogen adsorption on the surfaces of pristine, Ru-encapsulated, -doped and -supported C60 are reported. The results show that adsorption on the pristine C60 is exoergic and there is an enhancement in the adsorption upon encapsulation of a single Ru atom. The Ru-doped surface also adsorbs H2 more strongly than the pristine surface, but its efficacy is slightly less than the Ru-encapsulated surface. The strongest adsorption is calculated for the C60 surface supported with Ru.
    Original languageEnglish
    Pages (from-to)408-422
    Number of pages15
    Publication statusPublished - 19 Aug 2020

    Bibliographical note

    © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).


    • hydrogen
    • ruthenium
    • C60
    • DFT
    • adsorption
    • doping


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