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Elsevier, Energy Procedia, (29), p. 585-593, 2012

DOI: 10.1016/j.egypro.2012.09.068

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Towards Hydrazine Based Hydrogen Storage Materials Incorporating Late Transition Metals: a DFT Study

Journal article published in 2012 by Claire V. J. Skipper, David M. Antonelli, Nikolas Kaltsoyannis ORCID, J. PdL International
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

Our established method of modeling transition metal based H2 storage materials is extended to include the desirable and achievable targets of hydrazine linked Cu(I), Cu(II) and Ni(II). Two coordinate Cu(I) H2 binding site representations bind two H2 molecules through the reversible Kubas interaction with a theoretical maximum storage capacity of 4.27%wt.