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Issue 38, 2011
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Electronic structure of aqueous borohydride: a potential hydrogenstorage medium

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Borohydride salts have been considered as good prospects for transportable hydrogen storage materials, with molecular hydrogen released via hydrolysis. We examine details of the hydration of sodium borohydride by the combination of X-ray absorption spectroscopy and first principles' theory. Compared to solid sodium borohydride, the aqueous sample exhibits an uncharacteristically narrow absorption feature that is shifted to lower energy, and ascribed to the formation of dihydrogen bonds between borohydride and water that weaken the boronhydrogen covalent bonds. Water also acts to localize the highly excited molecular orbitals of borohydride, causing transitions to excited states with p character to become more intense and a sharp feature, uncharacteristic of tetrahedral molecules, to emerge. The simulations indicate that water preferentially associates with borohydride on the tetrahedral corners and edges.

Graphical abstract: Electronic structure of aqueous borohydride: a potential hydrogen storage medium

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Article information

01 Jun 2011
18 Jul 2011
First published
05 Aug 2011

Phys. Chem. Chem. Phys., 2011,13, 17077-17083
Article type

Electronic structure of aqueous borohydride: a potential hydrogen storage medium

A. M. Duffin, A. H. England, C. P. Schwartz, J. S. Uejio, G. C. Dallinger, O. Shih, D. Prendergast and R. J. Saykally, Phys. Chem. Chem. Phys., 2011, 13, 17077
DOI: 10.1039/C1CP21788G

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