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Peer-reviewedCC BYInternational Journal of Hydrogen Energy

Balancing capacity, stability, and functionality in MgB2H8: A DFT-based framework for solid-state hydrogen storage

  • Sikander Azam1,2
  • Qaiser Rafiq1
  • Amin Ur Rahman1
  • Saleem Ayaz Khan2
  • Alishba Tariq3
  • Wilayat Khan3
  • Eman Ramadan Elsharkawy4
  • Rajwali Khan5
5 affiliations
  1. 1Faculty of Engineering and Applied Sciences, Department of Physics, RIPHAH International University, Islamabad, Pakistan
  2. 2New Technologies e Research Center, University of West Bohemia, Univerzitni 8, Pilsen, 306 14, Czech Republic
  3. 3Department of Physics, Bacha Khan University, Charsadda, KP, Pakistan
  4. 4Center for Health Research, Northern Border University, Arar, 73213, Saudi Arabia
  5. 5National Water and Energy Center, United Arab Emirates University, Al Ain, 15551, United Arab Emirates
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Abstract

The development of solid-state hydrogen storage materials requires balancing high storage capacity with favorable thermodynamics and rapid hydrogen transport. Complex borohydrides offer exceptional hydrogen densities but often suffer from high desorption temperatures and slow kinetics. Here, we investigate magnesium borohydride MgB 2 H 8 as a potential hydrogen storage material using density functional theory, climbing-image nudged elastic band calculations, and ab initio molecular dynamics simulations. MgB 2 H 8 exhibits a gravimetric hydrogen capacity of 11.1 wt% and a volumetric density of 45 g L −1 , exceeding U.S. Department of Energy 2025 targets. A negative formation energy (−1.80 eV per formula unit) and AIMD simulations confirm thermodynamic and dynamic stability. The calculated hydrogen desorption enthalpy (∼42 kJ mol −1 H 2 ) is significantly lower than that of MgH 2 , while diffusion barriers of 0.40–0.80 eV indicate moderate hydrogen mobility. Bonding analysis reveals covalent B–H interactions stabilized by ionic Mg coordination. These results identify MgB 2 H 8 as a promising candidate for next-generation solid-state hydrogen storage.

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Cite

BibTeXRIS
BibTeX
@article{azam2026balancing,
  title = {{Balancing capacity, stability, and functionality in MgB2H8: A DFT-based framework for solid-state hydrogen storage}},
  author = {Sikander Azam and Qaiser Rafiq and Amin Ur Rahman and Saleem Ayaz Khan and Alishba Tariq and Wilayat Khan and Eman Ramadan Elsharkawy and Rajwali Khan},
  journal = {International Journal of Hydrogen Energy},
  year = {2026},
  month = jun,
  doi = {10.1016/j.ijhydene.2026.155775},
  url = {https://doi.org/10.1016/j.ijhydene.2026.155775},
  note = {CC BY},
}
RIS
TY  - JOUR
TI  - Balancing capacity, stability, and functionality in MgB2H8: A DFT-based framework for solid-state hydrogen storage
AU  - Sikander Azam
AU  - Qaiser Rafiq
AU  - Amin Ur Rahman
AU  - Saleem Ayaz Khan
AU  - Alishba Tariq
AU  - Wilayat Khan
AU  - Eman Ramadan Elsharkawy
AU  - Rajwali Khan
PY  - 2026
DA  - 2026/06/01
JO  - International Journal of Hydrogen Energy
DO  - 10.1016/j.ijhydene.2026.155775
UR  - https://doi.org/10.1016/j.ijhydene.2026.155775
AB  - The development of solid-state hydrogen storage materials requires balancing high storage capacity with favorable thermodynamics and rapid hydrogen transport. Complex borohydrides offer exceptional hydrogen densities but often suffer from high desorption temperatures and slow kinetics. Here, we investigate magnesium borohydride MgB 2 H 8 as a potential hydrogen storage material using density functional theory, climbing-image nudged elastic band calculations, and ab initio molecular dynamics simulations. MgB 2 H 8 exhibits a gravimetric hydrogen capacity of 11.1 wt% and a volumetric density of 45 g L −1 , exceeding U.S. Department of Energy 2025 targets. A negative formation energy (−1.80 eV per formula unit) and AIMD simulations confirm thermodynamic and dynamic stability. The calculated hydrogen desorption enthalpy (∼42 kJ mol −1 H 2 ) is significantly lower than that of MgH 2 , while diffusion barriers of 0.40–0.80 eV indicate moderate hydrogen mobility. Bonding analysis reveals covalent B–H interactions stabilized by ionic Mg coordination. These results identify MgB 2 H 8 as a promising candidate for next-generation solid-state hydrogen storage.
SN  - 0360-3199
SN  - 1879-3487
ER  -