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Analysis of Dihydrogen Bonding in Ammonium Borohydride
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. Stockholm Univ, Sweden.
Aarhus Univ, Denmark.
Chalmers Univ Technol, Sweden.
Rutherford Appleton Lab, England.
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2019 (Engelska)Ingår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, nr 47, s. 28631-28639Artikel i tidskrift (Refereegranskat) 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.

Ort, förlag, år, upplaga, sidor
AMER CHEMICAL SOC , 2019. Vol. 123, nr 47, s. 28631-28639
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URN: urn:nbn:se:liu:diva-162885DOI: 10.1021/acs.jpcc.9b08968ISI: 000500417600013OAI: oai:DiVA.org:liu-162885DiVA, id: diva2:1382238
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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]

Tillgänglig från: 2020-01-02 Skapad: 2020-01-02 Senast uppdaterad: 2020-03-11

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Publikationen är tillgänglig i fulltext från 2020-11-04 07:42
Tillgänglig från 2020-11-04 07:42

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Filippov, StanislavKlarbring, JohanSimak, Sergey
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