Co-mixing hydrogen and methane may double the energy storage capacity

Qianqian Xue, Menghao Wu, Xiao Cheng Zeng, Puru Jena

Research output: Contribution to journalArticlepeer-review

23 Scopus citations


The use of hydrogen fuel as clean energy is hindered by the low capacity of the storage medium. Although the combustion energy of a CH4 molecule is three times higher than that of H2, the same medium can adsorb much fewer CH4 molecules than H2 due to the much stronger inter-molecular repulsion of the former. Here, we show, from first-principles theoretical calculations, that mixing hydrogen and methane gas may significantly increase the energy storage capacity compared with either pure hydrogen or methane. The repulsion between hydrogen and methane molecules is moderate and the open metal sites on a surface can be effectively used to increase the energy storage capacity. Using two different surfaces (graphene and graphene nanoribbons) decorated with alkali or 3d transition metal atoms, as examples, we show that the energy storage capacity can be approximately doubled by this mixing and an equivalent gravimetric hydrogen density of 14.0 wt% can be obtained. This approach can be applied to most current storage media with open metal sites.

Original languageEnglish (US)
Pages (from-to)8916-8922
Number of pages7
JournalJournal of Materials Chemistry A
Issue number19
StatePublished - 2018

ASJC Scopus subject areas

  • General Chemistry
  • Renewable Energy, Sustainability and the Environment
  • General Materials Science


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