Ab Initio Study of the Effects of d-Block Metal (Mn, Re, Tc) Encapsulation on the Electronic, Phonon, Thermodynamic, and Gravimetric Hydrogen Capacity of BaXH4 Hydride Perovskites

Ededet, Eno; Louis, Hitler; Chukwu, Udochukwu G.; Magu, Thoms O.; Udo, Aniema E.; Adalikwu, Stephen A.; Adeyinka, Adedapo S.

doi:10.1007/s11664-023-10759-2

J. Electron. Mater.

2023

DOI: 10.1007/s11664-023-10759-2

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Ab Initio Study of the Effects of d-Block Metal (Mn, Re, Tc) Encapsulation on the Electronic, Phonon, Thermodynamic, and Gravimetric Hydrogen Capacity of BaXH4 Hydride Perovskites

Eno Ededet,

Hitler Louis,

Udochukwu G. Chukwu

et al.

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Cited by 3 publications

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Transition-metal-based hydrides for efficient hydrogen storage and their multiple bond analysis: A first-principles calculation

Tang,

Dai,

Liang

et al. 2024

International Journal of Hydrogen Energy

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Transition-metal-based hydrides for efficient hydrogen storage and their multiple bond analysis: A first-principles calculation

Tang,

Dai,

Liang

et al. 2024

International Journal of Hydrogen Energy

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Implication of group 13 elements for the tailoring of Fe3H hydride perovskites for optoelectronic and hydrogen storage applications: An intuition from theoretical study

Magu,

Jolayemi,

Emmanuel

et al. 2025

Journal of Physics and Chemistry of Solids

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Study of the Gravimetric, Electronic and Thermoelectric Properties of XAlH3 (X = Be, Na, K) as hydrogen storage perovskite using DFT and the BoltzTrap Software Package

Koufi,

Ziat,

Belkhanchi

2024

jsesd

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In the context of density functional theory (DFT), this study examines the structural, electronic, gravimetric and thermoelectric properties of perovskite compounds XAlH3 (X = Be, Na and K) using the generalized gradient approximation (GGA). Calculations were performed with the BoltzTrap software package integrated into the Wien2k code, enabling analysis of total energy and atomic volume using the Murnaghan equation of state. The results show that the materials behave like conductors due to the overlap of the conduction band and the valence band, with a zero band gap. NaAlH3 and KAlH3 show increasing electrical and thermal conductivity with temperature, while BeAlH3 exhibits non-linear behavior, peaking at 400 K. These results suggest that XAlH3 materials are promising for hydrogen storage applications and thermoelectric devices, underlining their potential to support a sustainable hydrogen economy.

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Ab Initio Study of the Effects of d-Block Metal (Mn, Re, Tc) Encapsulation on the Electronic, Phonon, Thermodynamic, and Gravimetric Hydrogen Capacity of BaXH4 Hydride Perovskites

Cited by 3 publications

References 47 publications

Transition-metal-based hydrides for efficient hydrogen storage and their multiple bond analysis: A first-principles calculation

Transition-metal-based hydrides for efficient hydrogen storage and their multiple bond analysis: A first-principles calculation

Implication of group 13 elements for the tailoring of Fe3H hydride perovskites for optoelectronic and hydrogen storage applications: An intuition from theoretical study

Study of the Gravimetric, Electronic and Thermoelectric Properties of XAlH3 (X = Be, Na, K) as hydrogen storage perovskite using DFT and the BoltzTrap Software Package

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