Elastic properties of perovskite-type hydride NaMgH3 for hydrogen storage

Bouhadda, Y.; Bououdina, M.; Fenineche, N.; Boudouma, Y.

doi:10.1016/j.ijhydene.2012.11.047

Cited by 83 publications

(25 citation statements)

References 33 publications

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“…This interest is due to their abundance, thermal resistance and lower cost compared to conventional intermetallic alloys. Magnesium-based perovskites, such as NaMgH 3 , were of particular interest due to their large hydrogen storage capacity [25][26][27]. In addition, perovskite hydrides of the CaNiH 3 type have been studied for the storage of hydrogen.…”

Section: Introductionmentioning

confidence: 99%

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: Introductionmentioning

confidence: 99%

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

Nabil

Fenineche

Popa³

et al. 2022

Energies

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“…These materials are reported to be metallic and thermodynamically stable. Elastic, electronic, optical and thermodynamic properties of perovskite type NaMgH 3 was investigated extensively by Bouhadda et al [17][18][19]. The electronic and thermodynamic properties of XCaH 3 (X = Li, Na, K, Rb and Cs) alkali calcium trihydrides have been studied by Vajeeston et al [20].…”

Section: Introductionmentioning

confidence: 99%

Mechanical and electronic properties of perovskite hydrides LiCaH$$_{\mathrm {{3}}}$$ and NaCaH$$_{\mathrm {{3}}}$$ for hydrogen storage applications

2021

Eur. Phys. J. B

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New methods and materials for storing hydrogen efficiently and safely have been studied intensively recently since hydrogen is being a great energy carrier for future green energy usage. One of these material groups is lightweight perovskite hydrides. The current study deals with LiCaH3 and NaCaH3 perovskite hydrides with regards to structural, elastic, electronic, mechanical stability, and hydrogen storage properties. All computations have been done using first principles calculations. Both perovskite hydrides are found to be mechanically stable and ductile in nature. Electronic band structures of hydrides depict indirect band gaps for both perovskite hydrides, indicating that they are non-metallic. LiCaH3 and NaCaH3 have band gaps as 2.37 eV and 2.23 eV, respectively. The gravimetric hydrogen density of LiCaH3 is found to be 5.7 wt% and 4.38 wt% for NaCaH3which are reasonable in line with the goal that is set by US Energy Department which is 4.5 wt%.

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“…A material group has been studied extensively in the literature that is the perovskite-type hydrides having high storage capacities. [27][28][29][30][31][32][33][34] Also, effect of the dopants to the perovskite-type hydrides for the hydrogen release has been studied. 29,35 However, even perovskite-type hydrides have not been satisfied the required properties for an effective hydrogen storage material.…”

Section: Introductionmentioning

confidence: 99%

Enhancement of hydrogen storage properties of Ca ₃ CH antiperovskite compound with hydrogen doping

Gençer

Sürücü

2019

Int J Energy Res

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The doping effect of hydrogen on the Ca 3 CH x (x = 1, 4, 7, 9, and 10) antiperovskite compounds has been examined using density functional theory (DFT). The results of the structural optimizations show that all these compounds have negative formation energy implying the energetic stability and synthesizability. The band structures that are essential for the electronic properties have been determined along with the partial density of states (DOS) showing the metallic behavior of these compounds. In addition, the electrondensity distribution has been determined, and the charge of each ion in the structures has been obtained with the Bader partial charge analysis. Moreover, the electronic stability of these compounds has been determined using the band filling theory and the number of the electrons at the Fermi level. The results of the formation enthalpy and the electronic stability investigations imply that the most stable structure is Ca 3 CH among the considered compounds. Ca 3 CH 10 has the gravimetric storage capacity as 7.10 wt% that is the largest capacity among the considered compounds. Also, Ca 3 CH 9 has the smallest hydrogen desorption temperature as 468.4 K among the studied compounds.

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Elastic properties of perovskite-type hydride NaMgH3 for hydrogen storage

Cited by 83 publications

References 33 publications

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

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

Mechanical and electronic properties of perovskite hydrides LiCaH$$_{\mathrm {{3}}}$$ and NaCaH$$_{\mathrm {{3}}}$$ for hydrogen storage applications

Enhancement of hydrogen storage properties of Ca ₃ CH antiperovskite compound with hydrogen doping

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Elastic properties of perovskite-type hydride NaMgH3 for hydrogen storage

Cited by 83 publications

References 33 publications

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

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

Mechanical and electronic properties of perovskite hydrides LiCaH$$_{\mathrm {{3}}}$$ and NaCaH$$_{\mathrm {{3}}}$$ for hydrogen storage applications

Enhancement of hydrogen storage properties of Ca 3 CH antiperovskite compound with hydrogen doping

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Enhancement of hydrogen storage properties of Ca ₃ CH antiperovskite compound with hydrogen doping