Structural, electronic, elastic and thermodynamic properties of hydrogen storage magnesium-based ternary hydrides

Al, Selgin; İyigör, A.

doi:10.1016/j.cplett.2020.137184

Cited by 32 publications

(7 citation statements)

References 39 publications

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“…Besides, hydrogen storage capacity varies from 1.4 wt% at room temperature to almost 4 wt% at 333 K (60 • C), which shows the ability of this oxide to store hydrogen at a very moderate temperature. The storage capacity is comparable to that of perovskite hydrides, such as CaCoH 3 (2.97 wt%), CaFeH 3 (3.06 wt%), CaMnH 3 (3.09 wt%), MgCuH 3 (3.32 wt%) and MgNiH 3 (3.51 wt%) [45,46]. Additionally, compared to some other hydrides of the AB and AB 5 families used for solid hydrogen storage, LaCrO 3 perovskite oxides present better storage capacities, which allowed to promote their use for future transportation applications.…”

Section: Discussionmentioning

confidence: 83%

Morphological, Structural and Hydrogen Storage Properties of LaCrO3 Perovskite-Type Oxides

Nabil

Fenineche

Popa³

et al. 2022

Energies

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Recently, perovskite-type oxides have attracted researchers as new materials for solid hydrogen storage. This paper presents the performances of perovskite-type oxide LaCrO3 dedicated for hydrogen solid storage using both numerical and experimental methods. Ab initio calculations have been used here with the aim to investigate the electronic, mechanical and elastic properties of LaCrO3Hx (x = 0, 6) for hydrogen storage applications. Cell parameters, crystal structures and mechanical properties are determined. Additionally, the cohesive energy indicates the stability of the hydride. Furthermore, the mechanical properties showed that both compounds (before and after hydrogenation) are stable. The microstructure and storage capacity at different temperatures of these compounds have been studied. We have shown that storage capacities are around 4 wt%. The properties obtained from this type of hydride showed that it can be used for future applications. XRD analysis was conducted in order to study the structural properties of the compound. Besides morphological, thermogravimetric analysis was also conducted on the perovskite-type oxide. Finally, a comparison of these materials with other hydrides used for hydrogen storage was carried out.

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Section: Discussionmentioning

confidence: 83%

Morphological, Structural and Hydrogen Storage Properties of LaCrO3 Perovskite-Type Oxides

Nabil

Fenineche

Popa³

et al. 2022

Energies

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“…These responses can be tuned under pressure which is explained in detail in recent reports. 29,30 The modified pressure dependent elastic stability criteria is used to test the mechanical stability of studied HA's based on the following equations. 31 Based on these elastic constants bulk modulus B, Young modulus Y and Shear modulus G has been calculated by following set of equations.…”

Section: Resultsmentioning

confidence: 99%

Elucidating the Effect of Pressure on Structural, Electronic, Magnetic, Mechanical and Thermal Properties of Mn2ZrZ (Z=Ge and Si): DFT Overview

Kanwal¹,

Jamil²,

Tariq³

et al. 2023

ECS J. Solid State Sci. Technol.

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In this work, structural, electronic, magnetic, thermal and mechanical properties of Mn2ZrZ (Z= Ge and Si) under pressure upto 50 GPa is studied using state of the art density functional theory. In structural properties, under pressure ground state optimizations are performed to check the thermodynamic stability of studied alloys. Furthermore, enthalpy of formation and elastic stability criteria affirms the thermodynamic stability in studied alloys. Pugh ratio suggests that, Mn2ZrGe and Mn2ZrSi remain ductile and brittle in nature, respectively throughout pressure upto 50 GPa. Moreover, large elastic anisotropic response is observed for both alloys. In electronic properties density of states and band gaps are discussed in detail which affirms the ferromagnetic half metallic nature of alloys. Our computed results, such as optimized ground state lattice constant, band-gap and magnetic moment are consistent and have matched excellently with available literature at ambient conditions. In mechanical properties, Debye temperature factor, minimum thermal conductivity and melting temperature is observed to increase with pressure while, Grüneisen anharmonicity factor decreases. However, to date, there are no reports available in literature with under pressure results upto 50 GPa. Therefore, this work illustrates new findings of Mn2ZrZ under pressure for potential applications in thermal actuators and spintronic devices.

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“…[33][34][35][36][37] The effects of process and design parameters such as the hydrogen supply/outlet pressure, temperature of the MH bed, dimensional aspect ratio (L/D), MH bed thickness, and heat transfer coefficient on hydrogen absorption and desorption processes have also been analyzed for efficient performance of storage systems. [38][39][40][41] The design of metal hydride reactors with these heat transfer enhancement techniques includes many geometric and process parameters. In most cases, parametric studies with any CFD tool are used to optimize design and process parameters to arrive at an optimal set of parameter combinations for efficient system performance.…”

Section: Sustainablementioning

confidence: 99%

Machine learning modelling and optimization for metal hydride hydrogen storage systems

Kumar,

Tiwari,

Gupta

et al. 2024

Sustainable Energy Fuels

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Structural, electronic, elastic and thermodynamic properties of hydrogen storage magnesium-based ternary hydrides

Cited by 32 publications

References 39 publications

Morphological, Structural and Hydrogen Storage Properties of LaCrO3 Perovskite-Type Oxides

Morphological, Structural and Hydrogen Storage Properties of LaCrO3 Perovskite-Type Oxides

Elucidating the Effect of Pressure on Structural, Electronic, Magnetic, Mechanical and Thermal Properties of Mn2ZrZ (Z=Ge and Si): DFT Overview

Machine learning modelling and optimization for metal hydride hydrogen storage systems

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