| Issue |
E3S Web Conf.
Volume 726, 2026
The Second International Congress on Environment, Energy, and Materials for Sustainable Development Technology (IC2EM-SDT’26)
|
|
|---|---|---|
| Article Number | 01046 | |
| Number of page(s) | 7 | |
| DOI | https://doi.org/10.1051/e3sconf/202672601046 | |
| Published online | 13 July 2026 | |
DFT analysis of physical properties and solid-state hydrogen storage potential of Sodium-Based Double Perovskites Na2XH6 (X = V, Cr and Co)
1 Energies and Sustainable Development Research Team, Higher School of Technology-Guelmim, Ibnou Zohr University - Agadir, 81000 Morocco.
2 Research Laboratory in Sciences and Techniques (LRST). Higher School of Education and Training (ESEFA), Ibnou Zohr University Agadir, 80000 Morocco.
3 Laboratory of Physics, Energy and Information Processing, Polydiciplinary Faculty of Ouarzazate, Ibnou Zohr University-Agadir, 45000 Morocco.
4 Laboratory of Physics of Condensed Matter and Nano-Materials for Renewable Energy, Ibn Zohr University, Agadir, Morocco.
5 Materials, Signals, Systems and Physical Modeling Laboratory, Faculty of Sciences, Ibnou Zohr University, Agadir, Morocco.-Regional Centre for Education and Training Professions of Souss-Massa (RCETP-SM), Morocco.
6 Research Laboratory in Sciences and Techniques (LRST), Higher School of Education and Training (ESEFA), Ibnou Zohr University - Agadir, 80000, Morocco
7 Interdisciplinary Laboratory of Fundamental and Applied Sciences, Normal Higher School (ENS-C), Hassan II University of Casablanca, Morocco.
* Corresponding author: This email address is being protected from spambots. You need JavaScript enabled to view it.
Abstract
This study investigates novel hydrogen storage materials Na2XH6 (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 Na2VH6, Na2CrH6 and Na2CoH6, 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 (C11, C12 and C44) satisfying the Born-Huang criteria.
Key words: DFT / Sodium-based double perovskites hydrides / Hydrogen storage capacity / Mechanical properties / Optical properties
© The Authors, published by EDP Sciences, 2026
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