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

Research output: Contribution to journalArticle


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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