Effects of metals (X = Be, Mg, Ca) encapsulation on the structural, electronic, phonon, and hydrogen storage properties of KXCl3 halide perovskites: Perspective from density functional theory

Mbonu, Idongesit Justina; Louis, Hitler; Chukwu, Udochukwu G.; Agwamba, Ernest C.; Ghotekar, Suresh; Adeyinka, Adedapo S.

doi:10.1016/j.ijhydene.2023.07.099

Cited by 10 publications

(3 citation statements)

References 73 publications

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“…The Cambridge Serial Total Energy Package (CASTEP) simulation package is a widely used in the eld of materials science calculations based on DFT. These DFT calculations were done using the pseudopotential method and plane-wave basis set [13]. The PBE (Perdew-Bur-ke-Ernzerhof) framework and the GGA (Generalized-Gradient-Approximation) technique demonstrated correlation and exchange potential.…”

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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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

View full text Add to dashboard Cite

show abstract

“…The Cambridge Serial Total Energy Package (CASTEP) simulation package is a widely used in the field of materials science calculations based on DFT. These DFT calculations were done using the pseudopotential method and plane-wave basis set [18]. The PBE (Perdew-Bur-ke-Ernzerhof) framework and the GGA (Generalized-Gradient-Approximation) technique demonstrated correlation and exchange potential.…”

Section: Computational Methodologymentioning

confidence: 99%

“…× 𝑣 𝑚 ………………. (18) The quantities denoted as ħ, 𝑘 𝐵 , 𝑛, 𝑣 𝑚 , 𝑁 𝑎 , and 𝑉 represent fundamental physical parameters, namely Planck's constant, Boltzmann's constant, number of atoms, average velocity of sound, Avogadro number, and unit cell volume, respectively.…”

Section: Thermal Propertiesmentioning

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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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,

Fatima,

Rehman

et al. 2024

Struct Chem

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Effects of metals (X = Be, Mg, Ca) encapsulation on the structural, electronic, phonon, and hydrogen storage properties of KXCl3 halide perovskites: Perspective from density functional theory

Cited by 10 publications

References 73 publications

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

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

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

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

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Effects of metals (X = Be, Mg, Ca) encapsulation on the structural, electronic, phonon, and hydrogen storage properties of KXCl3 halide perovskites: Perspective from density functional theory

Cited by 10 publications

References 73 publications

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

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

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

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

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Product

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About

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

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