2026· E3S Web of Conferences· Vol 726, pp. 01046· 0 citations· 25 references
Abstract
This study investigates novel hydrogen storage materials Na
2
XH
6
(X = V, Cr and Co) using first-principles density functional theory (DFT) within the GGA-PBE approximation, as implemented in the CASTEP code. The structural, electronic, mechanical, optical and thermal properties are systematically analyzed. Gravimetric capacities (Cwt.%) are 5.88%, 5.81% and 5.45% for Na
2
VH
6
, Na
2
CrH
6
and Na
2
CoH
6
, respectively. Geometry optimization yields stable structures with lattice constants of 7.65Å, 7.50 Å and 7.24Å. Negative formation enthalpies confirm thermodynamic stability, while band structure analysis reveals metallic character. Mechanical stability is verified by calculated elastic constants (C
11
, C
12
and C
44
) satisfying the Born-Huang criteria.
The global movement toward sustainable energy has created growing interest in green hydrogen as a key technology for future energy systems. However, the safe and efficient storage of hydrogen remains a significant challenge. In this study, first-principles calculations were used to examine the phase stability, optoel...
A. al Mahmud, Jahirul Islam, S. Aldaghfag et al.· Modern physics letters B· 0 citations
In this work, first‐principles density functional theory (DFT) was used to investigate the structural, mechanical, thermodynamic, electronic, and hydrogen storage properties of sodium hydride perovskites ANaH3 (A = Hf, Nb, Pd, Ru). All compounds crystallize in a stable cubic perovskite structure with negative formation...
F. T. Geldasa, F. Dejene· Advanced Physics Research· 0 citations
Solid‐state hydrogen storage in lightweight hydrides represents a promising pathway toward a sustainable hydrogen economy. In this work, we employ density functional theory to systematically investigate the structural, electronic, mechanical, dynamical, and hydrogen storage properties of X2BH6 (X = Li, Na, and K) hydri...
A. Gencer, Ahmet Aydogan, O. Surucu et al.· Advanced Theory and Simulati...· 0 citations
Next-generation clean-energy technologies seek efficient solid-state energy storage materials for hydrogen-based energy systems that exhibit thermodynamically stable properties and multifunctional optoelectronic performance. In the current article, the structural, hydrogen-storage, mechanical, electronic, optical,...
Ali Mustafa Khan, M. U. Sohaib, Sikander Azam et al.· Scientific Reports· 0 citations
Perovskite-derived materials have appeared as viable alternatives for hydrogen (H2) storage due to their high efficiency, structural stability and environmental compatibility. In this work, a comprehensive density functional theory (DFT) investigation was performed to evaluate the hydrogen storage potential of Na2XH6 (...
M. Kaleem, Sanober Kanwal, A. Khan et al.· RSC Advances· 0 citations
First-principles and ab initio molecular dynamics (AIMD) simulations were employed to investigate the physical properties and hydrogen storage properties of novel cubic XHfH3 (X = K, Rb, and Cs) perovskite hydrides. To the best of our knowledge, this is the first theoretical study of these compounds. Negative formation...
Istiak Ahmed Ovi, Tasmi Akter, M. S. Ahmad et al.· ChemPhysChem· 0 citations
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