Vibrational properties of MBH4 and MBF4 crystals (M = Li, Na, K): A combined DFT, infrared, and Raman study

Olena Zavorotynska, Marta Corno, Alessandro Damin, Giuseppe Spoto, Piero Ugliengo, Marcello Baricco

Risultato della ricerca: Contributo su rivistaArticolo in rivistapeer review

Abstract

In this work vibrational properties of alkaline-metal borohydrides and of the corresponding tetrafluorborates are studied by comparing DFT harmonic vibrational IR and Raman spectra of the crystals with the experimental ones, obtained by infrared attenuated total reflection and Raman techniques. The computed internal bending frequencies of the [BX4]- anions are found to be in good agreement with the experiment, and the computed stretching frequencies of tetrafluorborates are slightly underestimated. As expected, due to the neglecting of anharmonicity in the DFT spectra, the computed stretching frequencies of borohydrides are overestimated. The peak assignment of the experimental spectra is carried out in terms of factor group theory. For borohydrides, it is mostly in agreement with previously published data but for a peak observed at ca. 1400 cm-1. The peak assignment for KBF4 and LiBF4 was carried out for the first time in terms of factor group theory. This work is the first step on the way to determining the vibrational properties of the MBH4 + MBF4 solid solutions for hydrogen storage materials with enhanced H 2-release/uptake properties and solid-state electrolytes.

Lingua originaleInglese
pagine (da-a)18890-18900
Numero di pagine11
RivistaJournal of Physical Chemistry C
Volume115
Numero di pubblicazione38
DOI
Stato di pubblicazionePubblicato - 29 set 2011
Pubblicato esternamente

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