Mn-based hydride perovskites XMnH3 (X= K, Li): A DFT study for physical properties, and hydrogen storage capability
M Usman, D Pan, MK Masood, C Zhang - Solid State Communications, 2024 - Elsevier
The present study utilizes First-principles calculations to investigate the physical properties
of Mn-based perovskite-type hydrides XMnH 3 (X= K, Li) including electronic, magnetic, and …
of Mn-based perovskite-type hydrides XMnH 3 (X= K, Li) including electronic, magnetic, and …
The DFT study of the structural, hydrogen, electronic, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, & Ni) perovskites for H2 storage …
MA Rehman, J Fatima, ZU Rehman, SY Alomar… - Structural Chemistry, 2024 - Springer
In this study, we employ density functional theory to investigate KXH3 (X= Ca, Sc, Ti, & Ni)
hydride perovskites for H2 storage applications. Lattice parameters calculated using GGA …
hydride perovskites for H2 storage applications. Lattice parameters calculated using GGA …
X2CoH5 (X= Ca, Sr) for hydrogen storage: First-principles computations
The structural, electronic, elastic, optical, phonon, and thermo-physical properties of the
tetragonal X 2 CoH 5 (X= Ca, Sr) hydrogen storage compounds were thoroughly examined …
tetragonal X 2 CoH 5 (X= Ca, Sr) hydrogen storage compounds were thoroughly examined …
Exploring the hydrogen storage in novel perovskite hydrides: A DFT study
MA Rehman, ZU Rehman, M Usman, SY Alomar… - International Journal of …, 2024 - Elsevier
This work employs density functional theory calculations to investigate the structural,
hydrogen storage, mechanical, electronic, optical, and bonding characteristics of perovskite …
hydrogen storage, mechanical, electronic, optical, and bonding characteristics of perovskite …
First-principles investigations for the structural, optoelectronic and hydrogen storage properties of double perovskite KNaMg2F6-xHx and KNaAe2H6 (Ae= Be, Mg, Ca)
T Tang, Y Tang - International Journal of Hydrogen Energy, 2024 - Elsevier
In order to search for good hydrogen storage materials, the structural, optoelectronic and
hydrogen storage properties of double perovskites KNaMg 2 F 6-x H x and KNaAe 2 H 6 …
hydrogen storage properties of double perovskites KNaMg 2 F 6-x H x and KNaAe 2 H 6 …
Investigation of structural, electronic, elastic, vibrational, thermodynamic, and optical properties of Mg2NiH4 and Mg2RuH4 compounds used in hydrogen storage
Ç Yamçıçıer, C Kürkçü - Journal of Energy Storage, 2024 - Elsevier
Abstract Structural, electronic, elastic, vibrational, thermodynamic, and optical properties of
Mg 2 XH 4 (X= Ni, Ru) compounds were investigated using density functional theory in the …
Mg 2 XH 4 (X= Ni, Ru) compounds were investigated using density functional theory in the …
Prediction of comprehensive properties and their hydrogen performance of Mg2XH6 (X= Mn, Fe, Co, Ni) perovskite hydrides based on first principles
T Tang, Y Tang - Ceramics International, 2024 - Elsevier
Hydrogen storage materials are very critical for hydrogen energy utilization. Cubic Mg 2 XH
6 (X= Mn, Fe, Co, Ni) hydrogen storage materials are investigated by first principles …
6 (X= Mn, Fe, Co, Ni) hydrogen storage materials are investigated by first principles …
[HTML][HTML] Hydrogen storage potential of XNiH3 (X= Sr and Ba) compounds: A comprehensive DFT analysis
The increasing need for sustainable energy solutions emphasizes the significance of
effective hydrogen storage materials. This work provides a thorough analysis using density …
effective hydrogen storage materials. This work provides a thorough analysis using density …
Computational determination of La substitution in promising XO2 (X = Ce, Zr, Sn): emerging materials for optoelectronic applications
M Moin, AW Anwar, M Babar, A Ali, R Bilal - The European Physical …, 2024 - Springer
Abstract Cerium dioxide (CeO2), zirconium dioxide (ZrO2) and tin dioxide (SnO2) also
known as ceria, are fascinating materials with a wide range of applications due to their …
known as ceria, are fascinating materials with a wide range of applications due to their …
A Computational Study of Metal Hydrides Based on Rubidium for Developing Solid‐State Hydrogen Storage
In this work, we explore the physical properties of RbXH3 (X= Cr, Zr) perovskite hydrides for
solid‐state hydrogen storage. The structural, mechanical, electronic, optical, and hydrogen …
solid‐state hydrogen storage. The structural, mechanical, electronic, optical, and hydrogen …