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Developing high-capacity hydrogen storage materials via quantum simulations

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Abstract

Hydrogen is considered by some to be a promising non-CO2-emitting energy carrier for the future. However, to realize a hydrogen economy, there are several technological barriers to overcome. Currently, safe and efficient storage of hydrogen is a bottleneck in the practical usage of hydrogen for fuels. In this article, we present a review on the first-principles computational approach in designing hydrogen storage materials with an emphasis on molecular hydrogen storage in nanostructured materials. Given the limitation of pristine nanostructures for room-temperature hydrogen storage, the strategy of decorating the backbone structure of the nanostructure with transition metal atoms in order to enhance the hydrogen adsorption energy is addressed, and the interplay between the Coulomb interactions and the so-called Kubas interaction (nondissociative weak chemisorption via electron donation and back-donation channels) has been studied. The influence of electron spin on the hydrogen binding energy, problems of metal clustering and oxidation, and the structural instability that may arise during hydrogen sorption are also discussed. We address the limitations and challenges in the development of high-capacity hydrogen storage materials and provide perspectives for how computational materials design can help cope with those problems.

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Notes

  1. * The hydrogen spillover refers to a dissociative and diffusive adsorption of hydrogen assisted by metal catalysts. H2 is bound to a metal catalyst surface through a dissociative mechanism that splits the hydrogen molecule into two H atoms, and those H atoms diffuse down onto the surface of the sorption materials.

  2. ** Similar to other high-surface area materials, H2 is bound to the constituent atoms of the MOF basically through weak van der Waals interactions. Exposed open metal sites in MOFs could serve as stronger binding centers of hydrogen. Under low temperature and high pressure, a substantial amount of H2 gas molecules may be stored in the void volume of the MOF as well. If the spillover phenomenon should be in effect, additional storage by hydrogen atoms attached to the inner surface of the MOF would be possible.

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Authors and Affiliations

  1. Pohang University of Science and Technology, Republic of Korea

    Seung-Hoon Jhi

  2. Seoul National University, Republic of Korea

    Jisoon Ihm

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  1. Seung-Hoon Jhi
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  2. Jisoon Ihm
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Correspondence to Seung-Hoon Jhi.

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Jhi, SH., Ihm, J. Developing high-capacity hydrogen storage materials via quantum simulations. MRS Bulletin 36, 198–204 (2011). https://doi.org/10.1557/mrs.2011.32

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