A Dft Investigation on Structure and Physical Properties of Double Perovskite Hydrides X2sih6(X=Li, Na) for Hydrogen Storage Application DOI
Yifei Du, Shanjun Chen, Ruijie Song

et al.

Published: Jan. 1, 2025

Language: Английский

A computational study on the comparative analysis of tetragonal complex metal hydride Q2FeH5 (Q = Mg, Ca, Sr) for hydrogen storage applications DOI
Asif Hosen, Diana Dahliah, Noorhan F. AlShaikh Mohammad

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 102, P. 348 - 359

Published: Jan. 11, 2025

Language: Английский

Citations

4
Exploring hydrogen storage attributes of alkali metal XNH6 (X=Li, Na, K) perovskite hydrides using DFT calculations DOI
Hudabia Murtaza,

Quratul Ain,

Razan A. Alshgari

et al.

Journal of Power Sources, Journal Year: 2025, Volume and Issue: 641, P. 236788 - 236788

Published: March 21, 2025

Language: Английский

Citations

4
First principle study on the physical properties of ternary hydride perovskites XRhH3 (X=Li, Na, K and Rb) as hydrogen storage materials DOI
Yifei Du, Ruijie Song, Shanjun Chen

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 106, P. 1076 - 1087

Published: Feb. 8, 2025

Language: Английский

Citations

3
Computational assessment of NaXH3 (X = Nb, Sc, and Zr) hydride compounds for hydrogen storage applications: First-principles calculation DOI

A. Azdad,

A. Boutahar,

M. Ballı

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 106, P. 921 - 934

Published: Feb. 8, 2025

Language: Английский

Citations

3
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 DOI
Shijie Zhang, Shanjun Chen, Yan Chen

et al.

Physics Letters A, Journal Year: 2025, Volume and Issue: 533, P. 130243 - 130243

Published: Jan. 7, 2025

Language: Английский

Citations

1
An ab-initio study of the physical properties of Ge-based perovskites (XGeH3: X=Mg, Ca, and Sr) for potential hydrogen storage application DOI
M. Kashif Masood, G. Murtaza, Nadia Ahmad

et al.

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 97, P. 981 - 993

Published: Dec. 4, 2024

Language: Английский

Citations

5
Prediction of comprehensive properties and their hydrogen performance of Mg2XH6(X=Mn, Fe, Co, Ni) perovskite hydrides based on first principles DOI
Tianyu Tang, Yan-Lin Tang

Ceramics International, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 1, 2024

Language: Английский

Citations

4
A computational insight of LiTH3 (T = Y, Zr) perovskite-type hydrides for hydrogen storage application DOI

Muhammad Usman,

Nazia Bibi, Sara Rahman

et al.

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 110, P. 764 - 772

Published: March 1, 2024

Language: Английский

Citations

3
A DFT study for hydrogen storage application on pristine magnesium dicarbide (MgC2) monolayer DOI Creative Commons

Irfan Ahmed,

Ukkasha Iqrar,

Ashir Saeed

et al.

RSC Advances, Journal Year: 2025, Volume and Issue: 15(15), P. 11409 - 11416

Published: Jan. 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.

Language: Английский

Citations

0
First-principles study on physical and hydrogen storage properties of XYH3 (X = K, Rb, Cs) perovskite hydrides* DOI
Shijie Zhang, Ruijie Song, Yan Chen

et al.

Vacuum, Journal Year: 2025, Volume and Issue: unknown, P. 114415 - 114415

Published: May 1, 2025

Language: Английский

Citations

0