Strain matters: Enhancing the hydrogenation properties of Mg₂CoH₅ through multiaxial approaches

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 105, С. 1114 - 1122

Опубликована: Янв. 29, 2025

Язык: Английский

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A computational study on the comparative analysis of tetragonal complex metal hydride Q2FeH5 (Q = Mg, Ca, Sr) for hydrogen storage applications

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 102, С. 348 - 359

Опубликована: Янв. 11, 2025

Язык: Английский

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Electronic and Optical Properties of Cl-doped CH₃NH₃SnI₃ Perovskite: A DFT Study

E3S Web of Conferences, Год журнала: 2025, Номер 601, С. 00013 - 00013

Опубликована: Янв. 1, 2025

Organic-inorganic hybrid perovskites have emerged as promising materials for photovoltaic applications. This study investigates the impact of chlorine (Cl) doping on electronic and optical properties perovskite CH 3 NH SnI (MA-SnI ) using density functional theory (DFT) calculations. We explore Cl concentrations 8.33%, 16.66%, 25%, analyzing resulting changes in bandgap, states, absorption coefficient. DFT calculations reveal a significant reduction bandgap with increasing concentration, shifting from 1.055 eV methylammonium tin iodide structure to 0.727 eV, 0.731 0.792 doped structures, respectively. Analysis states highlights influence structure. Furthermore, coefficient increases within visible range, suggesting enhanced light capabilities. Our results are consistent experimental observations, validating accuracy tool studying Cl-doped MA-SnI providing insights into their potential solar cell

Язык: Английский

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Computational insights into spin-polarized density functional theory applied to actinide-based perovskites XBkO₃ (X = Sr, Ra, Pb)

Scientific Reports, Год журнала: 2025, Номер 15(1)

Опубликована: Янв. 2, 2025

Язык: Английский

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Green and sol–gel synthesis of perovskite type LaCo0.2Mn0.8O3 nanoceramics as potential materials for electrochemical hydrogen storage: A comparative study

Fuel, Год журнала: 2025, Номер 386, С. 134231 - 134231

Опубликована: Янв. 4, 2025

Язык: Английский

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Comprehensive DFT analysis of structural, mechanical, electronic, optical, and hydrogen storage properties of novel perovskite-type hydrides Y₂CoH₆ (Y Ca, Ba, Mg, Sr)

Journal of Energy Storage, Год журнала: 2025, Номер 117, С. 116146 - 116146

Опубликована: Март 12, 2025

Язык: Английский

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Computational Screening of Ti-Based YTi3H8 (Y= Na, K and Rb) Hydrides for Efficient Solid-State Hydrogen Storage System

Physics Letters A, Год журнала: 2025, Номер unknown, С. 130345 - 130345

Опубликована: Фев. 1, 2025

Язык: Английский

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Exploring Zr-based perovskite hydrides XZrH3 (X: Na/Cs) for hydrogen storage applications: Insights from first-principles DFT calculations

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 126, С. 22 - 35

Опубликована: Апрель 9, 2025

Язык: Английский

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First-Principles study of Ti-Based X2TiH5 (X = Mg, Ca, Sr) hydrides for Advanced hydrogen storage applications

Chemical Physics, Год журнала: 2024, Номер 589, С. 112499 - 112499

Опубликована: Ноя. 12, 2024

Язык: Английский

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Investigating the physical and hydrogen storage properties of alkali metal-based cobalt hydrides

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 97, С. 457 - 468

Опубликована: Дек. 2, 2024

Язык: Английский

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