Comprehensive DFT analysis of Cr-based XCrH3 (X = Li, K, Cs) metal hydride perovskites: Unveiling multifaceted properties and hydrogen storage potential

Next Materials, Год журнала: 2025, Номер 8, С. 100559 - 100559

Опубликована: Фев. 25, 2025

Язык: Английский

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First principles investigations of Lithium based hydrides LiXH 3(X=Al, Ga, In) for hydrogen storage applications

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 98, С. 25 - 34

Опубликована: Дек. 6, 2024

Язык: Английский

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Computational study of the mechanical stability, hydrogen storage and optoelectronic properties of new perovskite hydrides CsXH3 (X = Ca, Sr and Ba)

Inorganic Chemistry Communications, Год журнала: 2024, Номер 170, С. 113335 - 113335

Опубликована: Окт. 19, 2024

Язык: Английский

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Theoretical Prediction of the Physical Properties of Novel Fluoro-Perovskites $${\textrm{InXF}}_{3}\hbox {(X = Sn, Pb)}$$ for Advanced Optoelectronic and Thermoelectric Applications Using DFT Calculations

Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2025, Номер unknown

Опубликована: Март 14, 2025

Язык: Английский

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Modelling of structural, mechanical, electronic, and optical properties of Rb2TlXF6 (X = Ir, Rh) double perovskite compounds through density functional theory

Results in Physics, Год журнала: 2024, Номер unknown, С. 108079 - 108079

Опубликована: Дек. 1, 2024

Язык: Английский

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First-principles study on structural, elasto-mechanical, electronic, thermodynamic and hydrogen storage properties of XGeH3(X = K,Rb) hydrides

Results in Physics, Год журнала: 2024, Номер unknown, С. 108078 - 108078

Опубликована: Дек. 1, 2024

Язык: Английский

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First-principles study of physical adsorption hydrogen storage capacity and thermal conductivities of sodium decorated nitrogenated holey graphenes

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 99, С. 729 - 738

Опубликована: Дек. 19, 2024

Язык: Английский

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