Thermodynamic functions from lattice dynamic of KMgH3 for hydrogen storage applications

Bouhadda, Y.; Kheloufi, Nawal; Bentabet, A.; Boudouma, Y.; Fenineche, N.; Benyalloul, Kamel

doi:10.1016/j.jallcom.2011.07.022

Cited by 14 publications

(4 citation statements)

References 25 publications

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“…However, an efficient way to store hydrogen, in particular for mobile applications, remains a challenge [1]. Light weight hydrides (LWH) are very promising and potential candidates as future hydrogen storage materials (HSM) thereby they have received considerable attention in the recent years as reported in the literature [1][2][3]. Among the candidates, LiBH 4 receive very particular attention because of its light weight and high gravimetric hydrogen capacity (18.5 wt%) [3].…”

Section: Introductionmentioning

confidence: 99%

Structural and elastic properties of LiBH4 for hydrogen storage applications

Bouhadda

Djellab

Bououdina

et al. 2012

Journal of Alloys and Compounds

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Section: Introductionmentioning

confidence: 99%

Structural and elastic properties of LiBH4 for hydrogen storage applications

Bouhadda

Djellab

Bououdina

et al. 2012

Journal of Alloys and Compounds

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“…KMgH3 has been synthesized, and its decomposition studied, as reported by Komiya et al [16]. They found that KMgH3 is decomposed in a singlestep reaction, which can be summarized as [17]:…”

mentioning

confidence: 93%

“…A microscopic comprehension of lattice dynamics requires an in-depth study of the complete phonon-dispersion curves, and gravimetric storage capacity can significantly contribute to advancements in this field [17].…”

mentioning

confidence: 99%

KXH 3 (X = Ca, Sc, Ti, Ni) Hydride Perovskites: A DFT Study for Physical Properties and Hydrogen Storage Capability

Rehman,

Usman

et al. 2023

Preprint

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The present study has been performed with the help of density functional theory to investigate structural, electronic, hydrogen storage, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, & Ni) hydride perovskites. The lattice parameters are calculated by using the GGA-PBE functional and are found as 4.482 Å, 4.154 Å, 3.974 Å, and 3.686 Å for KCaH3, KScH3, KTiH3, and KNiH3, respectively. The electronic properties reveal that all the materials exhibit metallic behavior except KCaH3, which shows a semiconducting behavior. The population analysis suggests these compounds can store hydrogen due to their strong bonds and long bond lengths. The dynamic and mechanical stability predict that studied materials can be experimentally synthesized as the materials are thermodynamically and mechanically stable. The gravimetric ratio of hydrogen storage capacities has been calculated as 3.646 wt%, 3.452 wt%, 3.346 wt%, and 3.005 wt% for KCaH3, KScH3, KTiH3, and KNiH3, respectively. The calculated temperatures for hydrogen desorption are as follows: 442.40 K for KCaH3, 518.68 K for KScH3, 592.47 K for KTiH3, and 614.82 K for KNiH3, the formation energy was analyzed in the range − 57.822 to -80.358 KJ/mol.H2. These parameters suggest that all the materials are capable of hydrogen storage applications.

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“…In order to satisfy the requirement of high hydrogen capacities and fast de-/hydrogenation kinetics under moderate conditions, various solid-state hydrogen storage materials, − such as lightweight metal hydrides, complex hydrides, and chemical hydrides, have been widely discussed and researched to enhance their reversible or irreversible hydrogen storage properties . Among them, A MgH 3 (where A = alkali element), which is typical Mg-based ternary perovskite-type hydrides, has attracted many researchers’ attention. − …”

Section: Introductionmentioning

confidence: 99%

Excellent Catalysis of Various TiO₂ Dopants with Na_0.46TiO₂ in Situ Formed on the Enhanced Dehydrogenation Properties of NaMgH₃

Qin

Xiao

et al. 2019

J. Phys. Chem. C

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NaMgH3 has been considered to be a potential candidate for solid-state hydrogen storage due to its considerable hydrogen gravimetric (6.0 wt %) and volumetric (88.0 g/L) densities. Meanwhile, NaMgH3 possesses an outstanding theoretical thermal storage density of 2881 kJ/kg, which makes it one of the most promising thermal energy storage materials. However, the sluggish dehydrogenation kinetics of NaMgH3 embarrasses further practical application. Doping a nanosize Ti-based catalyst is treated to be one of the most effective methods to settle the poor dehydriding kinetics. In this work, different kinds of TiO2 catalysts, the 5 wt % TiO2 microparticle (MP) (100 nm), TiO2 nanoparticle (NP) (5–10 nm), and TiO2 nanotube (NT) (5–10 nm), were doped into NaMgH3 in the process of ball milling and heat treatment, which in situ formed Na0.46TiO2 significantly promoting the full hydrogen desorption kinetics of NaMgH3. Among all samples, the TiO2 NT-doped sample shows the best performance of which the onset decomposition temperature is reduced to 300 °C, and the first- and second-step decomposition peak temperatures are decreased to 346.3 and 355.8 °C, respectively. The TiO2 NT-doped sample desorbs approximately 3.4 wt % H2 at 350 °C within 10 min, while the pure NaMgH3 sample releases only 0.2 wt % H2 in 10 min. The significant improvement in both two decomposition reactions kinetics of NaMgH3 can be attributed to the tubular morphology of the TiO2 NT and the in situ formation of multivalence Ti species (Na0.46TiO2). These two reasons can change the kinetic models of NaMgH3 from A2 to R2 and further dramatically decrease the activation energies of first- and second-step decomposition reactions of NaMgH3 to 91.7 and 142.1 kJ/mol, respectively. In particular, the in situ formed Na0.46TiO2 can benefit the e– transfers among Na+, Mg2+, and H–, tremendously enhancing dehydrogenation properties.

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Thermodynamic functions from lattice dynamic of KMgH3 for hydrogen storage applications

Cited by 14 publications

References 25 publications

Structural and elastic properties of LiBH4 for hydrogen storage applications

Structural and elastic properties of LiBH4 for hydrogen storage applications

KXH 3 (X = Ca, Sc, Ti, Ni) Hydride Perovskites: A DFT Study for Physical Properties and Hydrogen Storage Capability

Excellent Catalysis of Various TiO₂ Dopants with Na_0.46TiO₂ in Situ Formed on the Enhanced Dehydrogenation Properties of NaMgH₃

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Thermodynamic functions from lattice dynamic of KMgH3 for hydrogen storage applications

Cited by 14 publications

References 25 publications

Structural and elastic properties of LiBH4 for hydrogen storage applications

Structural and elastic properties of LiBH4 for hydrogen storage applications

KXH 3 (X = Ca, Sc, Ti, Ni) Hydride Perovskites: A DFT Study for Physical Properties and Hydrogen Storage Capability

Excellent Catalysis of Various TiO2 Dopants with Na0.46TiO2 in Situ Formed on the Enhanced Dehydrogenation Properties of NaMgH3

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Excellent Catalysis of Various TiO₂ Dopants with Na_0.46TiO₂ in Situ Formed on the Enhanced Dehydrogenation Properties of NaMgH₃