The first principles investigation of free‑lead perovskite-type hydrides CsXH3 (X = Sc, Y) for hydrogen storage application DOI
M. Kashif Masood, Wahid Ullah,

Shumaila Bibi

et al.

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115144 - 115144

Published: Feb. 1, 2025

Language: Английский

First-principles to explore the hydrogen storage properties of XPtH3 (X=Li, Na, K, Rb) perovskite type hydrides DOI
Ruijie Song,

Yan Chen,

Shanjun Chen

et al.

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 57, P. 949 - 957

Published: Jan. 20, 2024

Language: Английский

Citations

61
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

42
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

34
First-principles investigations for the structural, optoelectronic and hydrogen storage properties of double perovskite KNaMg2F6-xHx and KNaAe2H6(Ae=Be, Mg, Ca) DOI
Tian‐Yu Tang, Yan-Lin Tang

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 61, P. 13 - 24

Published: Feb. 28, 2024

Language: Английский

Citations

29
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
Lithium doping in Na-based double perovskite for hydrogen storage and improving their optoelectrronic properties: First-principles investigation DOI
Tianyu Tang, Yan-Lin Tang

Materials Chemistry and Physics, Journal Year: 2024, Volume and Issue: 316, P. 129099 - 129099

Published: Feb. 21, 2024

Language: Английский

Citations

26
Hydrogen Storage Capacity of Lead-Free Perovskite NaMTH3 (MT=Sc, Ti, V): A DFT Study DOI Creative Commons
Zia ur Rehman, Muhammad Awais Rehman, Suliman Yousef Alomar

et al.

International Journal of Energy Research, Journal Year: 2024, Volume and Issue: 2024, P. 1 - 14

Published: Feb. 28, 2024

Hydrogen is a promising clean energy carrier, but its storage challenging. In this study, we investigate the potential of NaMTH3 (MT=Sc, Ti, V) hydride perovskite as solid-state hydrogen material. Using density functional theory (DFT), comprehensively analyze their structural, storage, phonon, electronic, elastic, and thermodynamic properties. Mechanical stability assessed through calculation lattice parameters, bulk shear moduli, Poisson’s ratio, Young’s modulus based on elastic constants. All three hydrides were found to be stable mechanically. Furthermore, anisotropy factor was also investigated. Results show that investigated are brittle metallic. Their metallic character due significant interplay between phonons electrons. We enthalpy, entropy, free energy, Debye temperatures, specific heat capacities thermal stability.

Language: Английский

Citations

21
Investigation of structural, electronic, elastic, vibrational, thermodynamic, and optical properties of Mg2NiH4 and Mg2RuH4 compounds used in hydrogen storage DOI
Çağatay Yamçıçıer, Cihan Kürkçü

Journal of Energy Storage, Journal Year: 2024, Volume and Issue: 84, P. 110883 - 110883

Published: Feb. 13, 2024

Language: Английский

Citations

20
First principle investigation on the physical properties of rhodium-based XRhH3 (X= Na, Cs or Sr) perovskites hydride for hydrogen storage applications DOI
Umair Azhar, Muhammad Iftikhar, Muhammad Arif

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 101, P. 1448 - 1459

Published: Jan. 8, 2025

Language: Английский

Citations

5