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Ki Chul Kim Crystal structures and thermodynamic investigations of NaSc(BH4)4 from first-principles calculations International Journal of Quantum Chemistry 113

Article first published online: 5 JUN 2012 | DOI: 10.1002/qua.24210

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NaSc(BH4)4 is a very interesting metal hydride material for hydrogen storage applications due to the theoretically high uptake of H2. The material can thermodynamically release H2 at 118 K and 100 bar. Four reaction mixtures for destabilizing NaSc(BH4)4 have been theoretically predicted in this study.

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