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Theoretical study of B12HnF2-(12-n) species

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Published in International Journal of Hydrogen Energy. 2015, vol. 40, no. 37, p. 12721-12726
Abstract B12H122− can be formed during the thermal decomposition of metal borohydrides (M(BH4)x). Halogen ions such as fluoride or chloride can contribute to destabilize the BH4− ions. Hydride and fluoride mixed species like B12HnF(12−n)2− will be probable products after hydrogen release from mixed boro-hydride-fluoride (BHxF(4−x)−) or borohydride-borofluoride systems (BH4−, BF4−). Various number of isomers are possible for B12HnF(12−n)2− (n = 2–11). DFT calculations were performed on isolated ions of all the possible isomers for (n = 0–3, 9–12), using B3LYP functionals and 6-31G(d,p) basis set. Relative stability, vibrational and NMR spectroscopy of these isomers are discussed and compared with available experimental data.
Keywords ClosoboranesHydrogen storageDFT on closoboranes
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SHARMA, Manish et al. Theoretical study of B12HnF2-(12-n) species. In: International Journal of Hydrogen Energy, 2015, vol. 40, n° 37, p. 12721-12726. https://archive-ouverte.unige.ch/unige:75042

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Deposited on : 2015-09-07

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