Physical properties of novel double perovskite oxides Ba2XSbO6(X = P, As) by first-principle calculations DOI
Qi Dai,

Qi-Qi Liang,

Tianyu Tang

et al.

Chemical Physics, Journal Year: 2024, Volume and Issue: 586, P. 112392 - 112392

Published: July 17, 2024

Language: Английский

Theoretical investigation of XSnH3 (X: Rb, Cs, and Fr) perovskite hydrides for hydrogen storage application DOI
M. Kashif Masood,

Wahidullah Khan,

Khawla Chaoui

et al.

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 63, P. 1248 - 1257

Published: March 27, 2024

Language: Английский

Citations

40
Computational screening of BeXH3 (X: Al, Ga, and In) for optoelectronics and hydrogen storage applications DOI
Wahid Ullah

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 174, P. 108221 - 108221

Published: Feb. 13, 2024

Language: Английский

Citations

36
The first principles insights of aluminum-based hydrides for hydrogen storage application DOI
Wahid Ullah

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 63, P. 596 - 608

Published: March 21, 2024

Language: Английский

Citations

33
First principles investigation of structural, mechanical, thermodynamic, and electronic properties of Al-based perovskites XAlH3 (X=K, Rb, Cs) for hydrogen storage DOI
Muhammad Umer, G. Murtaza, Nazir Ahmad

et al.

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 61, P. 820 - 830

Published: March 5, 2024

Language: Английский

Citations

30
Theoretical prediction of perovskite ARH3 (A = K, Li, Rb; R Ca, Sr) hydride materials for hydrogen storage applications: A DFT investigation DOI
Yi Song, Muhammad Khuram Shahzad, Shoukat Hussain

et al.

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 79, P. 1472 - 1482

Published: July 14, 2024

Language: Английский

Citations

30
First-principles study of the hydrogen storage properties of hydride perovskites XCuH3 (X = K, Rb) for hydrogen storage applications DOI
Yifei Du,

Nanlin Xu,

Shanjun Chen

et al.

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 78, P. 713 - 720

Published: June 29, 2024

Language: Английский

Citations

28
Computational insights of double perovskite X2CaCdH6 (X = Rb and Cs) hydride materials for hydrogen storage applications: A DFT analysis DOI
Waqar Azeem, Shoukat Hussain, Muhammad Khuram Shahzad

et al.

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 79, P. 514 - 524

Published: July 8, 2024

Language: Английский

Citations

24
A comparative ab initio analysis of the stability, electronic, thermodynamic, mechanical, and hydrogen storage properties of SrZnH3 and SrLiH3 perovskite hydrides through DFT and AIMD Approaches DOI
Marouane Archi, Omar Bajjou, Khalid Rahmani

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 105, P. 759 - 770

Published: Jan. 27, 2025

Language: Английский

Citations

5
Investigation of structural, phonon, thermodynamic, electronic, and mechanical properties of non-toxic XZnH3 (X = Li, Na, K) perovskites for solid-state hydrogen storage: A DFT and AIMD approach DOI
Marouane Archi, Omar Bajjou, Khalid Rahmani

et al.

Journal of Energy Storage, Journal Year: 2025, Volume and Issue: 112, P. 115492 - 115492

Published: Jan. 24, 2025

Language: Английский

Citations

3
DFT study of alkaline earth metals NaXH3 (X = Be, Mg, Ca, Sr) for hydrogen storage capacity DOI Creative Commons

Danial Tufail,

Umair Ahmed, Mazhar Haleem

et al.

RSC Advances, Journal Year: 2025, Volume and Issue: 15(1), P. 337 - 347

Published: Jan. 1, 2025

We use DFT to investigate the structural, formation energy, hydrogen storage, electronics, thermoelectric and elastic properties of NaXH 3 (X = Be, Mg, Ca, Sr) hydrides as potential storage materials.

Language: Английский

Citations

2