A computational study of the structural and thermal conduct of MgCrH3 and MgFeH3 perovskite-type hydrides: FP-LAPW and BoltzTraP insight DOI Creative Commons

Ayoub Koufi,

Younes Ziat, Hamza Belkhanchi

et al.

E3S Web of Conferences, Journal Year: 2024, Volume and Issue: 582, P. 02003 - 02003

Published: Jan. 1, 2024

The structural and thermal conduct of MgCrH 3 MgFeH perovskite have been investigated using the full-potential linearized augmented plane wave (FPLAPW) method BoltzTraP package, implemented in Wien2k code. calculations involved fitting Murnaghan equation state to calculated total energy atomic volume. present analysis includes key groundstate parameters, such as lattice parameter its pressure derivative. Where electrical conductivity MgTMH (TM=Cr Fe), conductivity, merit factor, power factor were discussed range 300-900 K. obtained outcomes exhibit interesting results make these compounds promising materials for thermoelectrical applications.

Language: Английский

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
Physical properties of the XScH3 (X: Ca, and Mg) perovskite hydrides and their hydrogen storage applications DOI
M. Kashif Masood, Wahid Ullah,

Shumaila Bibi

et al.

Journal of Physics and Chemistry of Solids, Journal Year: 2024, Volume and Issue: 192, P. 112098 - 112098

Published: May 11, 2024

Language: Английский

Citations

23
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
Novel double hydride perovskites Li2TiF6-xHx as efficient materials for solid-state hydrogen storage: DFT insights DOI
Mihade El Akkel, H. Ez‐Zahraouy

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 101, P. 1406 - 1420

Published: Jan. 8, 2025

Citations

3
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
Theoretical insights into novel RbMH3 (M = Zn, Nb, and Ru) cubic perovskites for hydrogen storage applications: A first-principles DFT Study DOI

Md. Rabbi Talukder

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 113, P. 550 - 563

Published: March 1, 2025

Language: Английский

Citations

2
First-principles study of chromium-based hydrides for optoelectronics and hydrogen storage applications DOI
Wahid Ullah

Journal of Physics and Chemistry of Solids, Journal Year: 2024, Volume and Issue: 192, P. 112068 - 112068

Published: April 30, 2024

Language: Английский

Citations

13
Mn-based hydride perovskites XMnH3 (X = K, Li): A DFT study for physical properties, and hydrogen storage capability DOI

Muhammad Usman,

Douxing Pan, M. Kashif Masood

et al.

Solid State Communications, Journal Year: 2024, Volume and Issue: 390, P. 115600 - 115600

Published: June 24, 2024

Language: Английский

Citations

11
Assessing the viability of hydrogen-based perovskites for optoelectronic and thermoelectric applications via first principle modeling DOI

Lemya Amrani,

Djillali Bensaid,

Y. Azzaz

et al.

Journal of Molecular Modeling, Journal Year: 2024, Volume and Issue: 30(7)

Published: June 28, 2024

Language: Английский

Citations

8
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

Citations

1