Graphene nanostructures as tunable storage media for molecular hydrogen

Serguei Patchkovskii, John S. Tse, Sergei N. Yurchenko, Lyuben Zhechkov, Thomas Heine, Gotthard Seifert

Research output: Contribution to journalArticlepeer-review

544 Citations (Scopus)


Many methods have been proposed for efficient storage of molecular hydrogen for fuel cell applications. However, despite intense research efforts, the twin U.S. Department of Energy goals of 6.5% mass ratio and 62 kg/m3 volume density has not been achieved either experimentally or via theoretical simulations on reversible model systems. Carbon-based materials, such as carbon nanotubes, have always been regarded as the most attractive physisorption substrates for the storage of hydrogen. Theoretical studies on various model graphitic systems, however, failed to reach the elusive goal. Here, we show that insufficiently accurate carbon-H2 interaction potentials, together with the neglect and incomplete treatment of the quantum effects in previous theoretical investigations, led to misleading conclusions for the absorption capacity. A proper account of the contribution of quantum effects to the free energy and the equilibrium constant for hydrogen adsorption suggest that the U.S. Department of Energy specification can be approached in a graphite-based physisorption system. The theoretical prediction can be realized by optimizing the structures of nano-graphite platelets (graphene), which are light-weight, cheap, chemically inert, and environmentally benign.

Original languageEnglish
Pages (from-to)10439-10444
Number of pages6
JournalProceedings of the National Academy of Sciences of the United States of America
Issue number30
Publication statusPublished - 2005 Jul 26

All Science Journal Classification (ASJC) codes

  • General


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