Hydrostatic pressure on XLiH3 (X = Ba, Sr, Ca) perovskite hydrides: An insight into structural, thermo-elastic and ultrasonic properties through first-principles investigation

Shah, M.A.H.; Alam, Mahfooz; Hossain, A. K. M. Akther; Hossain, M. F.; Nuruzzaman, M.; Parvin, F.; Zilani, M.A.K.

doi:10.1016/j.ssc.2021.114222

Cited by 22 publications

(13 citation statements)

References 59 publications

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“…In contrast, the simple perovskite structure is expected to have a higher ionic conductivity, because it ensures a three-dimensional diffusion path for the anion species. In fact, superior anion conductors with perovskite structures have been reported, such as oxide-ion-conducting La 1– x Sr x Ga 1– y Mg y O 3– x /2– y /2 and Na 0.5 Bi 0.5 TiO 3 and fluoride-ion-conducting CsPbF 3 and RbPbF 3 . , AB H 3 , ternary metal hydrides with perovskite structures, have attracted attention as hydrogen storage materials, and their structures, physical properties, and thermodynamic characteristics have been investigated. − On the other hand, there are very few studies on cubic perovskites as hydride-ion conductors. In this study, we focused on perovskite-type hydrides, AE LiH 3 ( AE = alkaline-earth metal).…”

Section: Introductionmentioning

confidence: 99%

Fast Hydride-Ion Conduction in Perovskite Hydrides AELiH₃

Hirose

Mishina

Matsui

et al. 2022

ACS Appl. Energy Mater.

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Hydride-ion conductors have attracted considerable interest due to their high ionic conductivity and potential applications in hydride-ion-conducting devices. This paper reports the high hydride-ion conductivity of perovskite-type SrLiH3. Both computational and experimental results showed that the smaller ionic radius of alkaline-earth metals ( AE ) in AELiH3, the lower the migration barrier and the higher the hydride-ion conductivity. The ionic conductivity was further improved by introducing hydrogen vacancies by replacing strontium with sodium, and Sr0.925Na0.075LiH2.925 showed the highest ionic conductivity (5.0 × 10–6 S cm–1) among the reported hydride-ion conductors, at room temperature. The crystal structure analysis based on neutron diffraction data revealed the structural features corresponding to hydride-ion diffusion: namely, the presence of vacancies and large displacements at the hydrogen sites. These results demonstrate that the employment of small cations at the A sites in perovskite-type hydrides with hydrogen vacancies can provide fast hydride-ion conductors.

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Section: Introductionmentioning

confidence: 99%

Fast Hydride-Ion Conduction in Perovskite Hydrides AELiH₃

Hirose

Mishina

Matsui

et al. 2022

ACS Appl. Energy Mater.

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“…The PBE (Perdew-Bur-ke-Ernzerhof) framework and the GGA (Generalized-Gradient-Approximation) technique demonstrated correlation and exchange potential. Preparing the crystal structure is the rst step in studying perovskite materials using CASTEP [14,15]. This can be done using software such as Materials Studio or VESTA.…”

Section: Computational Methodologymentioning

confidence: 99%

The DFT study of the structural, hydrogen, electronic, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, & Ni) perovskites for H2 storage applications

Rehman,

Usman

et al. 2024

Preprint

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In this study, we employ density functional theory calculations to comprehensively investigate the structural, electronic, hydrogen storage capacity, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, & Ni) hydride perovskites, unveiling their potential for H2 storage applications. The lattice parameters, calculated using the GGA-PBE functional, are found to be 4.482 Å, 4.154 Å, 3.974 Å, and 3.686 Å for KCaH3, KScH3, KTiH3, and KNiH3, respectively. Interestingly, the electronic structure analysis reveals that while KScH3, KTiH3, and KNiH3 exhibit metallic behavior, KCaH3 stands out as a semiconductor. Population analysis indicates that these compounds possess a strong potential for hydrogen storage due to their strong bonding and long bond lengths. Furthermore, the investigation of dynamic and mechanical stability suggests that the studied materials are promising candidates for experimental synthesis, as they exhibit both thermodynamic and mechanical stability. Gravimetric analysis reveals promising hydrogen storage capacities of 3.646 wt%, 3.452 wt%, 3.346 wt%, and 3.005 wt% for KCaH3, KScH3, KTiH3, and KNiH3, respectively. The calculated hydrogen desorption temperatures are 442.40 K for KCaH3, 518.68 K for KScH3, 592.47 K for KTiH3, and 614.82 K for KNiH3, indicating the suitability of these materials for hydrogen storage applications within practical operating temperature ranges. Novelty Statement: In this study, we present a comprehensive theoretical investigation of the novel perovskite materials KXH3(X = Ca, Sc, Ti, Ni), encompassing their structural, electronic, hydrogen storage, mechanical, thermal, and optical properties. To the best of our knowledge, this is the first report providing insights into these unexplored compounds, as no previous theoretical or experimental studies have been conducted on them.

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“…Intriguingly, halideperovskites have proven highly effective for modern solar cells. [20][21][22][23][24][25] The introduction of hydrogen into ABX 3 yields a hydride perovskite, 26,27 denoted as ABH 3 . However, the challenge of employing hydrogen as a fuel lies in its intricate storage requirements.…”

Section: Introductionmentioning

confidence: 99%

A DFT investigation on structural, electronic, magnetic, optical, elastic and hydrogen storage properties of Ru-based hydride-perovskites XRuH₃ (X = Cr, V, Ni)

Parvaiz,

Khalil,

Bilal Tahir

et al. 2024

RSC Adv.

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Hydrostatic pressure on XLiH3 (X = Ba, Sr, Ca) perovskite hydrides: An insight into structural, thermo-elastic and ultrasonic properties through first-principles investigation

Cited by 22 publications

References 59 publications

Fast Hydride-Ion Conduction in Perovskite Hydrides AELiH₃

Fast Hydride-Ion Conduction in Perovskite Hydrides AELiH₃

The DFT study of the structural, hydrogen, electronic, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, & Ni) perovskites for H2 storage applications

A DFT investigation on structural, electronic, magnetic, optical, elastic and hydrogen storage properties of Ru-based hydride-perovskites XRuH₃ (X = Cr, V, Ni)

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Hydrostatic pressure on XLiH3 (X = Ba, Sr, Ca) perovskite hydrides: An insight into structural, thermo-elastic and ultrasonic properties through first-principles investigation

Cited by 22 publications

References 59 publications

Fast Hydride-Ion Conduction in Perovskite Hydrides AELiH3

Fast Hydride-Ion Conduction in Perovskite Hydrides AELiH3

The DFT study of the structural, hydrogen, electronic, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, &amp; Ni) perovskites for H2 storage applications

A DFT investigation on structural, electronic, magnetic, optical, elastic and hydrogen storage properties of Ru-based hydride-perovskites XRuH3 (X = Cr, V, Ni)

Contact Info

Product

Resources

About

Fast Hydride-Ion Conduction in Perovskite Hydrides AELiH₃

Fast Hydride-Ion Conduction in Perovskite Hydrides AELiH₃

The DFT study of the structural, hydrogen, electronic, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, & Ni) perovskites for H2 storage applications

A DFT investigation on structural, electronic, magnetic, optical, elastic and hydrogen storage properties of Ru-based hydride-perovskites XRuH₃ (X = Cr, V, Ni)