Theoretical model on the electronic properties of multi-element AB5-type metal hydride

Panwar, Kuldeep; Srivastava, S. K.

doi:10.1016/j.ijhydene.2020.12.170

Cited by 13 publications

(3 citation statements)

References 39 publications

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“…Nevertheless, the direct compression of hydrogen gas into the tank resulted in suboptimal efficiency over extended periods of operation. The internal mechanisms involved in the storage of hydrogen in solid-state forms have been extensively investigated due to their exceptional gravimetric and volumetric energy densities [8]. Hydrogen can undergo reversible storage and release from a host metal or complex hydrides via chemical processes [9,10].…”

Section: Introductionmentioning

confidence: 99%

Electronic, elastic, and thermodynamic properties of complex hydrides XAlSiH (X = Sr, Ca, and Ba) intended for hydrogen storage: an ab-initio study

Ammi,

Charifi,

Baaziz

et al. 2024

Phys. Scr.

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The mechanical and thermodynamic properties of polyanionic hydrides XAlSiH (X = Sr, Ca, and Ba) were evaluated using density functional theory (DFT). The thermal parameters of XAlSiH hydrides, such as the Grüneisen parameter γ, heat capacity, and thermal expansion coefficient, were computed for the first time. The quasi-harmonic Debye model was used to determine these parameters over a range of pressures (0-40 GPa) and temperatures (0-1000 K). The gravimetric hydrogen storage capacities for BaAlSiH, SrAlSiH, and CaAlSiH were found to be 0.52%, 0.71%, and 1.05%, respectively. The hydrogen desorption temperatures for these compounds were also simulated at 748.90 K, 311.57 K, and 685.40 K. Furthermore, semiconducting behavior with an indirect bandgap value between 0.2 and 0.7 eV was exhibited by these compounds using the GGA and LDA approximation, and between 0.7 and 1.2 eV using the mBJ-GGA and mBJ-LDA approximation. Accurate elastic constants for single crystals were obtained from the calculated stress-strain relationships. The elastic constants for the XAlSiH compounds were significantly higher than those for other hydrides. The [001] direction was more compressible than the [100] direction in the hexagonal structure of XAlSiH. A lower compressibility modulus than metallic hydrides was exhibited by these materials, indicating that XAlSiH compounds (X = Sr, Ca, and Ba) were highly compressible. The melting temperature for CaAlSiH was higher than that for SrAlSiH and BaAlSiH. Consequently, the decomposition temperature for XAlSiH (X = Sr and Ba) at which hydrogen was released from a fuel cell was lower than that for CaAlSiH. The bonding behavior of CaAlSiH was more directional than that of SrAlSiH and BaAlSiH. Brittle materials were XAlSiH (X = Sr, Ca, and Ba). Our PBE calculations yield linear compressibility and orientation-dependent Young's modulus. Materials composed of hexagonal XAlSiH (where X represents Sr, Ca, or Ba elements) exhibit isotropy in Young's modulus but anisotropy in bulk modulus.

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Section: Introductionmentioning

confidence: 99%

Electronic, elastic, and thermodynamic properties of complex hydrides XAlSiH (X = Sr, Ca, and Ba) intended for hydrogen storage: an ab-initio study

Ammi,

Charifi,

Baaziz

et al. 2024

Phys. Scr.

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“…Nano version of alloys and catalyst‐embedded alloys also offer better hydrogen absorption‐desorption kinetics in comparison to bulk alloys 27‐29 . Use of multielement composition and studies through theoretical and simulation‐based investigations are new approaches in the development of metal hydrides 30‐32 …”

Section: Introductionmentioning

confidence: 99%

“…[27][28][29] Use of multielement composition and studies through theoretical and simulation-based investigations are new approaches in the development of metal hydrides. [30][31][32] T A B L E 3 Comparison of hydrogenation characteristics of hydrogen storage materials for vehicles. 10…”

Section: Introductionmentioning

confidence: 99%

Hydrogen storage materials for vehicular applications

Srivastava

2023

Energy Storage

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Hydrogen energy has been assessed as the clean and renewable energy source with the highest energy density. At present, 25% of energy demand comes from the transport sector, while 20% of greenhouse gases are produced from the transport sector at the global level. Hydrogen may be utilized in the vehicles as a fuel for fuel cell vehicles or as a hydrogen system in internal combustion engine vehicles. In both cases, hydrogen storage remains a key parameter. Various types of hydrogen storage materials have a wide range of operating conditions in terms of temperature, hydrogen plateau pressure, and hydrogen storage capacity with other relevant hydrogenation characteristics. At present, not a single hydrogen storage material is available to fulfill all the requirements of hydrogen storage for vehicles on the set target of DOE US. MgH2 has high hydrogen storage capacity equivalent to 7 wt%, but desorption temperature is 300°C. The normal vehicles do not operate at such a high temperature. Therefore, in the present communication, combinations of metal hydrides have been studied. The first combination belongs to MgH2 and AB2 system and another belongs to MgH2, NaAlH4, and AB2 system. In the calculation performed, it has been shown that the amount of heat and temperature available in the exhaust gas of a vehicle is enough to liberate the hydrogen from the high‐temperature metal hydride system. The calculated specific capacity on the system basis has been found as 1.13 kWh/kg (0.034 kgH2/kg) and 1.20 kWh/kg (0.036 kgH2/kg) for both combinations, respectively. These values of specific capacity are very much close to the present target of DOE US.

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Intermetallic Compounds for Hydrogen Storage: Current Status and Future Perspectives

Paul,

Mehla,

Bhargava

2024

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Intermetallic compounds are an emerging class of materials with intriguing hydrogen activation and storage capabilities garnering attention for their application in low‐temperature hydrogen storage and metal hydride batteries. However, none of the existing intermetallic compounds have met the gravimetric hydrogen storage capacity target of 5.5 wt.%. Some A2B‐type intermetallic compounds, like Mg2Ni, Mg2Co, and Mg2Fe, approach this target but require high temperatures for hydrogen desorption limiting their use in low‐temperature hydrogen storage and automotive applications. Conversely, some intermetallic compounds like ZrV2 and LaNi5, exhibit hydrogen desorption at ambient conditions but with comparatively lower hydrogen storage capacities. This review article provides a comprehensive account of the different types of intermetallic compounds, their synthesis using different solidification‐based and solid‐state diffusion‐based approaches, and their metallurgical and structural properties. It examines the complex interdependencies between the structural parameters of intermetallic compounds and hydrogen storage performance. A definitive but non‐linear correlation is identified between void volume and gravimetric hydrogen storage capacities while lattice structure, evolution of lattice structure with hydrogen absorption, enthalpy of hydride formation, and hydrogen activation reactivities of intermetallic compounds are identified as critical parameters governing hydrogen storage performance.

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Theoretical model on the electronic properties of multi-element AB5-type metal hydride

Cited by 13 publications

References 39 publications

Electronic, elastic, and thermodynamic properties of complex hydrides XAlSiH (X = Sr, Ca, and Ba) intended for hydrogen storage: an ab-initio study

Electronic, elastic, and thermodynamic properties of complex hydrides XAlSiH (X = Sr, Ca, and Ba) intended for hydrogen storage: an ab-initio study

Hydrogen storage materials for vehicular applications

Intermetallic Compounds for Hydrogen Storage: Current Status and Future Perspectives

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