Structural and dynamical properties of solid ammonia borane under high pressure

Wang, Liancheng; Bao, Kuo; Meng, Xing; Wang, Xiaoli; Jiang, Tingting; Cui, Tian; Liu, Bingbing; Zou, Guangtian

doi:10.1063/1.3528724

Cited by 26 publications

(47 citation statements)

References 47 publications

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“…The more recent XRD and DFT study by Lin et al [64] in 2012 indicated that the structure of phase IV might actually take a monoclinic structure with the space group of P2 1 and 4 molecules in the unit cell. But this monoclinic structure is different from those predicted by Wang et al [67] although they all take the P2 1 space group. All these studies indicated that phase IV to IV 0 is an iso-structural transition.…”

Section: Phase IV and Ivmentioning

confidence: 57%

“…Transitions of phase III to III 0 , IV to IV 0 are indentified as iso-structural [62,63]. The transition from phase IV to VI was observed by Raman spectroscopy study [70] and predicted to be first-order transformation by theoretical study [67]. The boundaries for decomposition and high-temperature phase V were based on Nylén et al's [56,65] Raman spectroscopy and XRD studies; the I-III boundary above room temperature was from Sun et al's [69] Raman spectroscopy study; I-II and I-III boundaries below room temperature were from Andersson et al [59] and Najiba et al [75].…”

Section: P-t Phase Diagrammentioning

confidence: 93%

“…According to the theoretical study by Wang et al [67], phase VI took the P2 1 structure with 4 molecules in the unit cell at pressures above 25 GPa. This structure is different from the P2 1 structure of phase IV.…”

Section: Phase VImentioning

confidence: 99%

“…Kumar et al [62] in 2010 first claimed that above 8 GPa, ammonia borane takes a triclinic structure with the space group of P1 and 16 molecules in the unit cell through their DFT calculation and XRD study. Wang et al [67] in 2011 predicted that phase IV may take a monoclinic structure with P2 1 space group in their ab initio molecular dynamics (MD) calculation. The P2 1 structure contains 2 molecules in the unit cell.…”

Section: Phase IV and Ivmentioning

confidence: 99%

“…Earlier studies were limited to Raman spectroscopy with controversial observations [53,54] on the pressure where possible new phases appear. The study was soon expanded beyond Raman spectroscopy [55][56][57][58][59][60] to X-ray/neutron diffraction (XRD/ND) [59,[61][62][63][64][65], infrared (IR) spectroscopy [57], differential scanning calorimetry [66], thermal conductivity [59] and theoretical modeling [61,62,64,67,68]. A number of pressure-induced phase transitions have been observed in the spectroscopy, diffraction and thermal conductivity experiments.…”

Section: Introductionmentioning

confidence: 96%

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Ammonia borane at high pressures

et al. 2014

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Ammonia borane has received tremendous research attention in the past decade because of its potential for chemical hydrogen storage. This paper reviews recent studies about the behavior of ammonia borane at high pressures. While much work is still needed to comprehensively understand the pressure influence on this molecular crystal, a phase diagram based on the available experimental and theoretical data is constructed. Raman spectroscopy studies indicate five transitions upon compression up to 65 GPa at ambient temperature. Diffraction experiments and theoretical studies demonstrate that three of these transitions are first-order phase transformations in the sequence of I4mm-Cmc2 1 -P2 1 -(different) P2 1 , and two are iso-structural. A low-temperature phase (Pmn2 1 ) and a high-temperature high-pressure phase (Pmna) are also recognized.

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Section: Phase IV and Ivmentioning

confidence: 57%

Section: P-t Phase Diagrammentioning

confidence: 93%

Section: Phase VImentioning

confidence: 99%

Section: Phase IV and Ivmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 96%

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Ammonia borane at high pressures

et al. 2014

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Density functional study of electronic,bonding, and vibrational properties of Ca (NH₂BH₃)₂

et al. 2012

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We present structural, electronic, bonding and vibrational properties of new type hydrogen storage material calcium amidoborane Ca(NH(2)BH(3))(2) by first principles density functional theory using plane wave pseudopotential method. The calculated ground state properties are in good agreement with experiments. The computed Bulk modulus of Ca(NH(2)BH(3))(2) is found to be 28.7 GPa which is slightly higher than that of NH(3)BH(3) indicating that the material is hard over NH(3)BH(3). From the band structure calculations, the compound is found to be a direct band gap insulator with a band gap of 3.27 eV at the Γ point. The calculated band structure shows that the top of the valance band is from the p states of N and the bottom of the conduction band is from d states of Ca. The Mulliken bond populations, Born effective charges and charge density distributions are used to analyze the bonding nature of the compound. It is found that the N-H and B-H bonds are covalent in nature. Further we also compared the phonon density of states and vibrational frequencies of Ca(NH(2)BH(3))(2) with NH(3)BH(3). The study reveals that in both the cases the heavier mass atoms Ca, N, B are involved in the low frequency vibrations whereas the higher frequency vibrations are from H atoms. It is also observed that the vibrational frequencies of B-H bonds are soft in Ca(NH(2)BH(3))(2) when compared to NH(3)BH(3) and thereby concluded that Ca(NH(2)BH(3))(2) is a potential hydrogen storage material for fuel cell applications when compared to NH(3)BH(3).

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The hydrogen‐bond effect on the high pressure behavior of hydrazinium monochloride

Jiang

Duan

et al. 2015

J Raman Spectroscopy

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The first high pressure study of solid hydrazinium monochloride has been performed by in situ Raman spectroscopy and synchrotron X‐ray diffraction (XRD) experiments in diamond anvil cell (DAC) up to 39.5 and 24.6 GPa, respectively. The structure of phase I at room temperature is confirmed to be space group C2/c by the Raman spectral analysis and Rietveld refinement of the XRD pattern. A structural transition from phase I to II is observed at 7.3 GPa. Pressure‐induced position variation of hydrogen atoms in NH3+ unit during the phase transition is attributed to the formation of N―H…Cl hydrogen‐bonds, which play a vital role in the stability and subsequent structural changes of this high energetic material under pressure. This inference is proved from the abnormal pressure shifts and obvious Fermi resonance in NH stretching mode of N2H5+ ion in the Raman experiment. Finally, a further transition from phase II to III accompanied with a slight internal distortion in the N2H5+ ions occurs above 19.8 GPa, and phase III persists up to 39.5 GPa. Copyright © 2015 John Wiley & Sons, Ltd.

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Structural and dynamical properties of solid ammonia borane under high pressure

Cited by 26 publications

References 47 publications

Ammonia borane at high pressures

Ammonia borane at high pressures

Density functional study of electronic,bonding, and vibrational properties of Ca (NH₂BH₃)₂

The hydrogen‐bond effect on the high pressure behavior of hydrazinium monochloride

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Structural and dynamical properties of solid ammonia borane under high pressure

Cited by 26 publications

References 47 publications

Ammonia borane at high pressures

Ammonia borane at high pressures

Density functional study of electronic,bonding, and vibrational properties of Ca (NH2BH3)2

The hydrogen‐bond effect on the high pressure behavior of hydrazinium monochloride

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Product

Resources

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Density functional study of electronic,bonding, and vibrational properties of Ca (NH₂BH₃)₂