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Analysis of Dihydrogen Bonding in Ammonium Borohydride
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Stockholm Univ, Sweden.
Aarhus Univ, Denmark.
Chalmers Univ Technol, Sweden.
Rutherford Appleton Lab, England.
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2019 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, no 47, p. 28631-28639Article in journal (Refereed) Published
Abstract [en]

The structural and vibrational properties of ammonium borohydride, NH4BH4, have been examined by first-principles density functional theory (DFT) calculations and inelastic neutron scattering (INS). The H disordered crystal structure of NH4BH4 is composed of the tetrahedral complex ions NH4+ and BH4-, which are arranged as in the fcc NaCl structure and linked by intermolecular dihydrogen bonding. Upon cooling, the INS spectra revealed a structural transition between 45 and 40 K. The reversible transition occurs upon heating between 46 and 49 K. In the low-temperature form reorientational dynamics are frozen. The libration modes for BH4- and NH4+ are near 300 and 200 cm(-1), respectively. Upon entering the fcc high-temperature form, NH4+ ions attain fast reorientational dynamics, as indicated in the disappearance of the NH4+ libration band, whereas BH4- ions become significantly mobile only at temperatures above 100 K. The vibrational behavior of BH4- ions in NH4BH4 compares well to the heavier alkali metal borohydrides, NaBH4-CsBH4. DFT calculations revealed a nondirectional nature of the dihydrogen bonding in NH4BH4 with only weak tendency for long-range order. Different rotational configurations of complex ions appear quasi-degenerate, which is reminiscent of glasses.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2019. Vol. 123, no 47, p. 28631-28639
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-162885DOI: 10.1021/acs.jpcc.9b08968ISI: 000500417600013OAI: oai:DiVA.org:liu-162885DiVA, id: diva2:1382238
Note

Funding Agencies|Nordforsk within the project FunHy; Swedish research council (VR)Swedish Research Council; Carl Tryggers Stiftelse (CTS) for Vetenskaplig Forskning; Swedish Government Strategic Research Area in Materials Science on Advanced Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009-00971]

Available from: 2020-01-02 Created: 2020-01-02 Last updated: 2020-01-02

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