UNIGE document Scientific Article
previous document  unige:75042  next document
add to browser collection

Theoretical study of B12HnF2-(12-n) species

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
Full text
(ISO format)
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. doi: 10.1016/j.ijhydene.2015.07.125 https://archive-ouverte.unige.ch/unige:75042

342 hits

1 download


Deposited on : 2015-09-07

Export document
Format :
Citation style :