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

摘要

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 Na-2(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-. (C) 2017 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.