Scientific article
English

Computational study of the vibrational spectroscopy properties of boron-hydrogen compounds: Mg(B3H8)2, CB9H10 and CB11H12

Published inInternational Journal of Hydrogen Energy, vol. 42, no. 35, p. 22496-22501
Publication date2017
Abstract

We report the DFT study of the vibrational spectroscopy properties of Mg(B3H8)2, a potential intermediate in the decomposition of Mg(BH4)2, as well as those of CB11H12− and CB9H10−, whose salts can exhibit high ionic conductivities. Because the inclusion of anharmonicity is key to the accurate description of the vibrational properties of BH species [D. Sethio, L. M. Lawson Daku, H. Hagemann. Int. J. Hydrogen Energy, 41 (2016) 6814], the calculations were performed both in the harmonic and in the anharmonic approximation. The IR and Raman spectra of Cs(CB11H12) and Na2(B10H10) have also been measured. The calculated and experimental spectra are in good agreement. A comparative analysis of the vibrational spectroscopy properties is made for B3H8− and Mg(B3H8)2, B12H122− and CB11H12−, and for B10H102− and CB9H10−.

Keywords
  • Boron-hydrogen species
  • IR
  • Raman
  • Vibrational frequencies
  • Anharmonicity
  • Density functional theory
Citation (ISO format)
SETHIO, Daniel, LAWSON DAKU, Latevi Max, HAGEMANN, Hans-Rudolf. Computational study of the vibrational spectroscopy properties of boron-hydrogen compounds: Mg(B3H8)2, CB9H10 and CB11H12. In: International Journal of Hydrogen Energy, 2017, vol. 42, n° 35, p. 22496–22501. doi: 10.1016/j.ijhydene.2017.03.044
Main files (1)
Article (Published version)
accessLevelRestricted
Identifiers
Journal ISSN0360-3199
479views
2downloads

Technical informations

Creation25/08/2017 10:38:00
First validation25/08/2017 10:38:00
Update time15/03/2023 01:57:21
Status update15/03/2023 01:57:21
Last indexation31/10/2024 07:37:56
All rights reserved by Archive ouverte UNIGE and the University of GenevaunigeBlack