First-principles to explore the hydrogen storage properties of XPtH3 (X=Li, Na, K, Rb) perovskite type hydrides

Song, Ruijie; Chen, Yan; Chen, Shanjun; Xu, Nanlin; Zhang, Weibin

doi:10.1016/j.ijhydene.2024.01.116

Cited by 44 publications

(1 citation statement)

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“…Xu et al studied the kinetic characteristics of XYH 3 compounds (X=K, Rb, Cs, Y=Ti, V), highlighting their thermodynamic, dynamic and mechanical stability. [28] Ruijie et al [29] examined the mechanical, thermodynamic, and kinetic stability of perovskites XPtH 3 (X=Li, Na, K, and Rb), as well as their hydrogen storage, electronic, and mechanical characteristics.…”

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confidence: 99%

A Computational Study of Metal Hydrides Based on Rubidium for Developing Solid‐State Hydrogen Storage

Didi,

Bahhar,

Tahiri

et al. 2024

ChemistrySelect

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In this work, we explore the physical properties of RbXH3 (X=Cr, Zr) perovskite hydrides for solid‐state hydrogen storage. The structural, mechanical, electronic, optical, and hydrogen storage properties were theoretically investigated using density functional theory and CASTEP software. The selected candidates were fully relaxed and optimized in the cubic phase space group Pm‐3 m. The structural phase stability was verified by means of thermodynamic, dynamic and mechanical stabilities. Mechanical analyses based on Poisson's ratio (ν), G/B ratio, and Cauchy pressure show that RbCrH3 and RbZrH3 exhibit brittle behavior with preference of ionic bonding. The electronic structures unveil half‐metallicity in RbCrH3 compound and metallic‐like behavior in RbZrH3. Furthermore, optical calculations were also conducted to gain additional insights into the physical properties of RbXH3 compounds. The gravimetric hydrogen storage (Cwt %) capacities have been calculated as 2.09 wt % and 1.64 wt % for RbCrH3 and RbZrH3, respectively. The hydrogen desorption temperatures have been obtained as 545.11 K and 548.15 K for RbCrH3 and RbZrH3, respectively. Our calculation propose RbCrH3 hydride as potential material for hydrogen storage application.

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Section: Introductionmentioning

confidence: 99%

A Computational Study of Metal Hydrides Based on Rubidium for Developing Solid‐State Hydrogen Storage

Didi,

Bahhar,

Tahiri

et al. 2024

ChemistrySelect

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Beyond Traditional Perovskites: Xenon's Influence on the Vibrational and Electronic Properties of K₄Xe₃O₁₂

Mukherjee,

Vaitheeswaran

2024

Advcd Theory and Sims

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The perovskite structure is one of the most fascinating configurations existing in nature, with its physical and chemical properties heavily influenced by the nature and oxidation states of cations, stoichiometry, and crystalline structure. Layered perovskite material K4Xe3O12, an interesting member of this family, possesses energetic properties that require detailed investigation. To establish the governing principles and quantify the observed behaviors, a detailed computational investigation is conducted into the electronic, vibrational, structural, and optical characteristics of K4Xe3O12, utilizing Density Functional Theory (DFT) calculations. The calculated elastic constants adhere to Born's criteria, affirming the mechanical stability of trigonal K4Xe3O12, with a bulk modulus (Bo) of ≈53.93 GPa. This low compressibility is intricately tied to its robust perovskite structure, featuring XeO6 octahedra sandwiched between XeO3 molecules. Precise determination of the valence‐conduction bandgap is crucial for understanding potential connections to the photodecomposition phenomenon. Using the Tran‐Blaha‐modified Becke‐Johnson (TB‐mB) potential alongside traditional generalized gradient approximation (GGA) approach, a bandgap of ≈1.32 eV is determined. Rapid fluctuations in optical properties also suggest a propensity for photodecomposition in the visible spectrum. The study provides critical insights into perovskite materials, especially those containing noble gas atoms, unveiling unique chemical and physical properties that open up new avenues for versatile applications across various fields.

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A First‐Principles Study of Manganese‐Based Perovskite‐Type Hydrides for Hydrogen Storage Application

Didi,

Bahhar,

Tahiri

et al. 2024

Physica Status Solidi (a)

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Herein, a series of perovskite‐type hydride materials RMnH3 (R = Ca, Sr, and Ba) are investigated by density functional theory for solid‐state hydrogen storage. Their structural, mechanical, electronic, and optical properties are calculated and their thermodynamic, dynamic, and mechanical stability is assessed. All compounds crystallize in the undistorted cubic perovskite system with the Pm‐3m symmetry. The results from mechanical properties, based on parameters such as Poisson's ratio (ν) and the G/B ratio, indicate that CaMnH3 and SrMnH3 exhibit brittle behavior, primarily attributed to the dominance of ionic bonds, while BaMnH3 is distinguished by its ductility, resulting from a prevalence of covalent bonds. Additionally, the electronic structure analysis reveals that all examined hydrides possess metallic behavior. Further calculations of the optical properties are also performed, providing supplementary insights into the physical features of the hydrides. The gravimetric hydrogen storage capacities (Cwt%) are calculated, with values of 2.96 wt% for CaMnH3, 2.019 wt% for SrMnH3, and 1.513 wt% for BaMnH3, accompanied by respective desorption temperatures of 214.83, 193.42, and 145.43 K. Overall, these results highlight the potential of perovskite hydrides RMnH3 as promising materials for hydrogen storage applications, significantly contributing to a sustainable energy future.

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First-principles to explore the hydrogen storage properties of XPtH3 (X=Li, Na, K, Rb) perovskite type hydrides

Cited by 44 publications

References 56 publications

A Computational Study of Metal Hydrides Based on Rubidium for Developing Solid‐State Hydrogen Storage

A Computational Study of Metal Hydrides Based on Rubidium for Developing Solid‐State Hydrogen Storage

Beyond Traditional Perovskites: Xenon's Influence on the Vibrational and Electronic Properties of K₄Xe₃O₁₂

A First‐Principles Study of Manganese‐Based Perovskite‐Type Hydrides for Hydrogen Storage Application

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First-principles to explore the hydrogen storage properties of XPtH3 (X=Li, Na, K, Rb) perovskite type hydrides

Cited by 44 publications

References 56 publications

A Computational Study of Metal Hydrides Based on Rubidium for Developing Solid‐State Hydrogen Storage

A Computational Study of Metal Hydrides Based on Rubidium for Developing Solid‐State Hydrogen Storage

Beyond Traditional Perovskites: Xenon's Influence on the Vibrational and Electronic Properties of K4Xe3O12

A First‐Principles Study of Manganese‐Based Perovskite‐Type Hydrides for Hydrogen Storage Application

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Beyond Traditional Perovskites: Xenon's Influence on the Vibrational and Electronic Properties of K₄Xe₃O₁₂