Vibrational and thermodynamic properties of LiBH 4  polymorphs from first-principles calculations

Benzidi, H.; Garara, M.; Lakhal, M.; Abdalaoui, M.; Benyoussef, A.; Kenz, A. El; Louilidi, M.; Hamedoun, M.; Mounkachi, O.

doi:10.1016/j.ijhydene.2018.02.042

Cited by 15 publications

(6 citation statements)

References 24 publications

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“…They found both these systems to be thermodynamically stable. Benzidi et al [ 11 ] have compared the vibrational and thermodynamic properties of LiBH 4 in orthorhombic and hexagonal phases, wherein they reported that the orthorhombic phase of LiBH 4 is more stable thermodynamically. Khalil et al [ 12 ] recently studied the spectroscopic and thermodynamic properties of a similar hydride, MgH 2 , in the presence of catalysts and found that hydrogen release temperature is reduced due to the reaction of metal hydrides with catalysts.…”

Section: Introductionmentioning

confidence: 99%

Structural, vibrational, mechanical, and optoelectronic properties of LiBH₄ for hydrogen storage and optoelectronic devices: First‐principles study

Khalil

Hussain

et al. 2020

Int J of Quantum Chemistry

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In order to cope with the energy crisis and global warming issues, researchers are rendering their efforts and paying attention to analyzing and fabricating hydrogen storage devices. That is why comprehensive investigations are made to unfold the structural, vibrational, mechanical, and optoelectronic properties of lithium borohydride (LiBH4), a hydrogen storage material. For this purpose, calculations of the structural properties were performed using local, nonlocal, and hybrid functionals within the framework of density functional theory. For the determination of lattice constants in the orthorhombic phase, local density approximation (LDA), Perdew‐Burke‐Ernzerhof (PBE), and Heyd‐Scuseria‐Ernzerhof (HSE06) density functionals were chosen, and their results were compared with available experimental and theoretical studies. In order to determine infrared (IR) and Raman active modes of vibrations, vibrational spectroscopy was utilized through density functional perturbation theory. Li, B, and H atoms are noted to contribute in different modes of vibrations among various ranges of frequencies, that is, 0 to 400 cm−1, 1100 to 1300 cm−1, and 2250 to 2400 cm−1. Values of the energy band gap are found to be 6.35, 6.81, and 7.58 eV for LDA, PBE, and HSE06 functionals, respectively, indicating the insulating nature of LiBH4. Such fascinating properties make these compounds promising candidates for future applications in optoelectronic devices. Mechanical analysis revealed that LiBH4 is a brittle and stiffer material. Other optical properties, such as dielectric constant, refractive index, reflectivity, absorptivity, conductivity, and loss function, were also calculated with the assistance of the well‐recognized Kramer‐Kronig relation. The energy loss function depicted a plasma frequency of 13.7 eV, noted from the highest loss peak. It can be concluded that this material is not only suitable for hydrogen storage but also for optoelectronic devices.

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Section: Introductionmentioning

confidence: 99%

Structural, vibrational, mechanical, and optoelectronic properties of LiBH₄ for hydrogen storage and optoelectronic devices: First‐principles study

Khalil

Hussain

et al. 2020

Int J of Quantum Chemistry

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“…78 We known that the dynamical stability of NiPt nanoparticle is attributed to the phonon frequency, while the imaginary phonon frequency and no imaginary phonon frequency indicate the dynamical instability and dynamical stability, respectively. 79,80 To examine the dynamical stability, Figure 4 shows the calculated phonon dispersion curves of NiPt with three structures. Whether Ni occupies the (0, 0, 0) site or Ni locates at the center of cubic structure, it is clear that the cubic structures (No.…”

Section: Resultsmentioning

confidence: 99%

First‐principles investigation of the structure, mechanical and hydrogen adsorption behavior of NiPt nanoparticle

Pan

Chen

2020

Int J Energy Res

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Noble metal nanoparticles are attractive catalytic materials because of the excellent physical and chemical properties. However, the structural stability and hydrogenation mechanism of NiPt nanoparticle are not entirely unclear due to the structural feature. We apply the first-principles calculations to study the structure, mechanical and electronic properties of NiPt nanoparticle. In particular, the hydrogenation mechanism of NiPt is studied. Here, four nanoparticles (line, ladder, saw tooth and triangular) and three crystal structures (cubic and tetragonal) are considered. The calculated results show that the crystal NiPt is more thermodynamically stable than the nanoparticles. We first find that the NiPt with tetragonal structure (P4/mmm) is a stable phase among these crystal structures. The calculated lattice parameters of the tetragonal NiPt are a = 2.731 Å and c = 3.664 Å. In addition, the tetragonal structure is mechanically stable. In particular, it is found that the hydrogen (H) occupies the octahedral interstice site in comparison to the tetrahedral interstice site. Essentially, the hydrogenation behavior of NiPt is attributed to the strong hybridization between H and NiPt.

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“…2(b) and (c)). [41][42][43][44][45] Aer heat treatment at 300 C under air for 1 h (SWLiB-A) ( Fig. 2(c)), the intensity of the B-H stretching vibrations in the region 2200-2400 is reduced signicantly which conrms that the surface of SWCNT-LiBH 4 gets oxidized.…”

Section: Fourier Transform Infra-red (Ftir) and Raman Spectroscopic Amentioning

confidence: 99%

“…The peaks observed in the region of 1290-1000 cm À1 , 990-880 cm À1 and 850-600 cm À1 are due to B-H bending and B-OH stretching vibrations as well as the B-H rocking modes of LiBH 4 . [42][43][44] To investigate the structural changes in detail Raman spectroscopic analysis was carried out for LiBH 4 , pristine SWCNT and SWLiB-A (composite heat treated at 300 C in air for 1 h) and SWLiB-N (composite treated at 500 C in nitrogen environment for 1 h) respectively. The corresponding spectra are shown in Fig.…”

Section: Fourier Transform Infra-red (Ftir) and Raman Spectroscopic Amentioning

confidence: 99%

Single-walled carbon nanotubes/lithium borohydride composites for hydrogen storage: role of in situ formed LiB(OH)₄, Li₂CO₃ and LiBO₂ by oxidation and nitrogen annealing

et al. 2019

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Vibrational and thermodynamic properties of LiBH 4 polymorphs from first-principles calculations

Cited by 15 publications

References 24 publications

Structural, vibrational, mechanical, and optoelectronic properties of LiBH₄ for hydrogen storage and optoelectronic devices: First‐principles study

Structural, vibrational, mechanical, and optoelectronic properties of LiBH₄ for hydrogen storage and optoelectronic devices: First‐principles study

First‐principles investigation of the structure, mechanical and hydrogen adsorption behavior of NiPt nanoparticle

Single-walled carbon nanotubes/lithium borohydride composites for hydrogen storage: role of in situ formed LiB(OH)₄, Li₂CO₃ and LiBO₂ by oxidation and nitrogen annealing

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Vibrational and thermodynamic properties of LiBH 4 polymorphs from first-principles calculations

Cited by 15 publications

References 24 publications

Structural, vibrational, mechanical, and optoelectronic properties of LiBH4 for hydrogen storage and optoelectronic devices: First‐principles study

Structural, vibrational, mechanical, and optoelectronic properties of LiBH4 for hydrogen storage and optoelectronic devices: First‐principles study

First‐principles investigation of the structure, mechanical and hydrogen adsorption behavior of NiPt nanoparticle

Single-walled carbon nanotubes/lithium borohydride composites for hydrogen storage: role of in situ formed LiB(OH)4, Li2CO3 and LiBO2 by oxidation and nitrogen annealing

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Structural, vibrational, mechanical, and optoelectronic properties of LiBH₄ for hydrogen storage and optoelectronic devices: First‐principles study

Structural, vibrational, mechanical, and optoelectronic properties of LiBH₄ for hydrogen storage and optoelectronic devices: First‐principles study

Single-walled carbon nanotubes/lithium borohydride composites for hydrogen storage: role of in situ formed LiB(OH)₄, Li₂CO₃ and LiBO₂ by oxidation and nitrogen annealing