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

---

Exploring hydrogen storage attributes of alkali metal XNH6 (X=Li, Na, K) perovskite hydrides using DFT calculations

Journal of Power Sources, Год журнала: 2025, Номер 641, С. 236788 - 236788

Опубликована: Март 21, 2025

Язык: Английский

---

First principle study on the physical properties of ternary hydride perovskites XRhH3 (X=Li, Na, K and Rb) as hydrogen storage materials

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 106, С. 1076 - 1087

Опубликована: Фев. 8, 2025

Язык: Английский

---

Computational assessment of NaXH3 (X = Nb, Sc, and Zr) hydride compounds for hydrogen storage applications: First-principles calculation

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 106, С. 921 - 934

Опубликована: Фев. 8, 2025

Язык: Английский

---

A DFT approach to explore the structural, mechanical, and optoelectronic of indium-based InXY3 (X = Ca, Sr, Ba; Y = Cl, Br) halide perovskites for photoelectric applications

Physics Letters A, Год журнала: 2025, Номер 533, С. 130243 - 130243

Опубликована: Янв. 7, 2025

Язык: Английский

---

An ab-initio study of the physical properties of Ge-based perovskites (XGeH3: X=Mg, Ca, and Sr) for potential hydrogen storage application

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 97, С. 981 - 993

Опубликована: Дек. 4, 2024

Язык: Английский

---

Prediction of comprehensive properties and their hydrogen performance of Mg2XH6(X=Mn, Fe, Co, Ni) perovskite hydrides based on first principles

Ceramics International, Год журнала: 2024, Номер unknown

Опубликована: Окт. 1, 2024

Язык: Английский

---

A computational insight of LiTH3 (T = Y, Zr) perovskite-type hydrides for hydrogen storage application

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 110, С. 764 - 772

Опубликована: Март 1, 2024

Язык: Английский

---

A DFT study for hydrogen storage application on pristine magnesium dicarbide (MgC₂) monolayer

RSC Advances, Год журнала: 2025, Номер 15(15), С. 11409 - 11416

Опубликована: Янв. 1, 2025

The hydrogen storage potential of pure MgC2 was systematically investigated using density functional theory (DFT) calculations. phonon dispersion and ab initio molecular dynamics (AIMD) simulations confirmed the dynamic structural stability MgC2, reinforcing its suitability as a promising material. electronic structure analysis revealed that exhibits semiconducting behavior with band gap 0.25 eV, transforms into metallic state upon adsorption. Hydrogen molecules were adsorbed onto surface via physisorption, an average adsorption energy 0.286 indicating moderate binding strength suitable for reversible storage. Hirshfeld charge demonstrated transfers 0.041 e, 0.139 0.259 e to 1, 4, 8 molecules, respectively, highlighting redistribution calculated capacity 2.05% suggests feasible mechanism. Additionally, AIMD at 400 K does not induce significant distortions in framework, further validating thermal mechanical stability. These findings underscore efficient material sustainable applications, offering pathway development next-generation clean technologies.

Язык: Английский

---

First-principles study on physical and hydrogen storage properties of XYH3 (X = K, Rb, Cs) perovskite hydrides*

Vacuum, Год журнала: 2025, Номер unknown, С. 114415 - 114415

Опубликована: Май 1, 2025

Язык: Английский

---