Hydrogen storage in lithium hydride: A theoretical approach

Banger, Suman; Nayak, Vikas; Verma, U. P.

doi:10.1016/j.jpcs.2017.11.027

Cited by 30 publications

(14 citation statements)

References 37 publications

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“…[9][10][11][12][13][14] Optical functions of LiH were investigated by reflectivity measurements. [14] Although the energy position of the spectral features could be interpreted in terms of early band structure calculations, [15][16][17] the imaginary part of the dielectric functions of LiH from DFT calculations [6][7][8] seems to be in rather poor agreement with reflectivity measurements. One of the major interactions that affect electron excitation spectra, especially in semiconductors and insulators, is the interaction between the excited electron and the remaining hole.…”

Section: Introductionmentioning

confidence: 99%

“…The simplicity of LiH regarding crystal structure and electronic configuration has established this compound as an ideal system for studying electronic structure in condensed matter and probing different theoretical approaches . The potential application of light metal hydrides for hydrogen storage has stimulated the study of the electronic structure and optical properties of these materials by means of density functional theory (DFT) methods . Electronic excitations in lithium hydride have been studied by different experimental techniques .…”

Section: Introductionmentioning

confidence: 99%

“…[4] The potential application of light metal hydrides for hydrogen storage [5] has stimulated the study of the electronic structure and optical properties of these materials by means of density functional theory (DFT) methods. [6][7][8] Electronic excitations in lithium hydride have been studied by different experimental techniques. [9][10][11][12][13][14] Optical functions of LiH were investigated by reflectivity measurements.…”

Section: Introductionmentioning

confidence: 99%

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Dynamic Structure Factor and Dielectric Function of Valence Electrons in Lithium Hydride: An Inelastic X‐Ray Scattering Study at Finite Momentum Transfer

Paredes-Mellone

Koskelo

Ceppi

et al. 2020

Physica Status Solidi (b)

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The effects of electron–hole interaction in the dynamic structure factor Sfalse(q,ωfalse) and the complex dielectric function ϵfalse(q,ωfalse) of valence electrons in lithium hydride at finite momentum transfer q are investigated by means of inelastic X‐ray scattering (IXS) spectroscopy and ab initio theoretical methods. Calculations of Sfalse(q,ωfalse) and ϵfalse(q,ωfalse) are conducted within time‐dependent density functional theory (TDDFT) in adiabatic local density approximation (ALDA) and many‐body perturbation theory (MBPT) based on the Bethe–Salpeter equation (BSE). The findings reveal that for low q an explicit treatment of electron–hole interactions using BSE formalism slightly modifies the low‐energy structures in Sfalse(q,ωfalse) in comparison with ALDA results but affects strongly the macroscopic dielectric functions. A very good agreement between the experimental and theoretical Sfalse(q,ωfalse) and ϵfalse(q,ωfalse) in all the range of investigated q values is achieved for calculations based on BSE after taking into account the full excitonic Hamiltonian. The results demonstrate the potential of approximations based on the BSE to accurately describe the valence excitation spectra, including the near‐onset region, and the dielectric response in insulating systems, where excitonic effects are relevant.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Dynamic Structure Factor and Dielectric Function of Valence Electrons in Lithium Hydride: An Inelastic X‐Ray Scattering Study at Finite Momentum Transfer

Paredes-Mellone

Koskelo

Ceppi

et al. 2020

Physica Status Solidi (b)

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“…Furthermore, LiH is not only suitable as an electrode material, where in fact it boasts the highest lithium concentration after elemental Li, it is also extremely useful as a hydrogen-torage layer. Since sputtering of LiH is possible [23–24], but not conformal, the sALD growth of LiH enables research regarding applications in electrodes, hydrogen storage [25], fuel cells [26–27], and neutron shielding [28].…”

Section: Resultsmentioning

confidence: 99%

Growth of lithium hydride thin films from solutions: Towards solution atomic layer deposition of lithiated films

Kundrata

Fröhlich

Vančo

et al. 2019

Beilstein J. Nanotechnol.

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Lithiated thin films are necessary for the fabrication of novel solid-state batteries, including the electrodes and solid electrolytes. Physical vapour deposition and chemical vapour deposition can be used to deposit lithiated films. However, the issue of conformality on non-planar substrates with large surface area makes them impractical for nanobatteries the capacity of which scales with surface area. Atomic layer deposition (ALD) avoids these issues and is able to deposit conformal films on 3D substrates. However, ALD is limited in the range of chemical reactions, due to the required volatility of the precursors. Moreover, relatively high temperatures are necessary (above 100 °C), which can be detrimental to electrode layers and substrates, for example to silicon into which the lithium can easily diffuse. In addition, several highly reactive precursors, such as Grignard reagents or n-butyllithium (BuLi) are only usable in solution. In theory, it is possible to use BuLi and water in solution to produce thin films of LiH. This theoretical reaction is self-saturating and, therefore, follows the principles of solution atomic layer deposition (sALD). Therefore, in this work the sALD technique and principles have been employed to experimentally prove the possibility of LiH deposition. The formation of homogeneous air-sensitive thin films, characterized by using ellipsometry, grazing incidence X-ray diffraction (GIXRD), in situ quartz crystal microbalance, and scanning electron microscopy, was observed. Lithium hydride diffraction peaks have been observed in as-deposited films by GIXRD. X-ray photoelectron spectroscopy and Auger spectroscopy analysis show the chemical identity of the decomposing air-sensitive films. Despite the air sensitivity of BuLi and LiH, making many standard measurements difficult, this work establishes the use of sALD to deposit LiH, a material inaccessible to conventional ALD, from precursors and at temperatures not suitable for conventional ALD.

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“…Alkaline earth hydrides (AH 2 ) are auspicious candidates for hydrogen energy and for thermal energy storage 1‐8 . Heavy Alkaline earth hydrides (HAEH, XCa, Sr, and Ba) have gained much attention owe to their potential in hydrogen storage, 9 fuel cells 10 due to their outstanding ionic conductivity, and good thermal stability 11‐18 .…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigations of alkaline earth hydrides XH ₂ (XCa, Sr, and Ba) for hydrogen storage applications

et al. 2021

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Summary The structural, electronic, optical, and mechanical properties of XH2 (XCa, Sr, and Ba) earth hydrides) are obtained. Modified Becke‐Johnson (mBJ) exchange potential with a proper choice of basic parameters is used to calculate the electronic band‐structure, density of states, and optical properties. Strikingly, an excellent agreement between calculations and experiment is obtained. Under ambient conditions, XH2 (XCa, Sr, and Ba) are found to be structurally stable in the orthorhombic (PbCl2‐type) structure. The calculated structural parameters, such as the lattice constant, bulk modulus are investigated. Total energy minimization indicates that examined alkaline hydrides undertake a structural phase transition from the orthorhombic (PbCl2‐type) to hexagonal (Ni2In‐type) phase and the transition pressures were calculated. The chemical bonding of these alkaline earth hydrides is delineated using ab initio calculation. Investigation of the electronic density of states reveals that these hydrides are insulators. Furthermore, optical parameters such as, dielectric function, reflectivity, and absorption coefficients as functions of the wavelength of incident light are computed and analyzed. Remarkably, XH2 (XCa, Sr, and Ba) are found to exhibit strong optical anisotropy. In addition, elastic constants of the single‐crystal and polycrystalline forms of the investigated hydrides are numerically estimated and interpreted. The Voigt‐Reuss‐Hill (VRH) approximation is used to estimate the elastic constants of a surfaced polycrystalline hydrides in terms of its crystallographic texture and the elastic constants of the constituting single crystals under high pressure. The calculated optical and mechanical properties are in good agreement with previous theoretical and experimental studies.

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Hydrogen storage in lithium hydride: A theoretical approach

Cited by 30 publications

References 37 publications

Dynamic Structure Factor and Dielectric Function of Valence Electrons in Lithium Hydride: An Inelastic X‐Ray Scattering Study at Finite Momentum Transfer

Dynamic Structure Factor and Dielectric Function of Valence Electrons in Lithium Hydride: An Inelastic X‐Ray Scattering Study at Finite Momentum Transfer

Growth of lithium hydride thin films from solutions: Towards solution atomic layer deposition of lithiated films

Theoretical investigations of alkaline earth hydrides XH ₂ (XCa, Sr, and Ba) for hydrogen storage applications

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Hydrogen storage in lithium hydride: A theoretical approach

Cited by 30 publications

References 37 publications

Dynamic Structure Factor and Dielectric Function of Valence Electrons in Lithium Hydride: An Inelastic X‐Ray Scattering Study at Finite Momentum Transfer

Dynamic Structure Factor and Dielectric Function of Valence Electrons in Lithium Hydride: An Inelastic X‐Ray Scattering Study at Finite Momentum Transfer

Growth of lithium hydride thin films from solutions: Towards solution atomic layer deposition of lithiated films

Theoretical investigations of alkaline earth hydrides XH 2 (XCa, Sr, and Ba) for hydrogen storage applications

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Theoretical investigations of alkaline earth hydrides XH ₂ (XCa, Sr, and Ba) for hydrogen storage applications