{
  "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.",
  "abstract_shown": true,
  "affiliations": [
    "Faculty of Engineering and Applied Sciences, Department of Physics, RIPHAH International University, Islamabad, Pakistan",
    "New Technologies e Research Center, University of West Bohemia, Univerzitni 8, Pilsen, 306 14, Czech Republic",
    "Department of Physics, Bacha Khan University, Charsadda, KP, Pakistan",
    "Center for Health Research, Northern Border University, Arar, 73213, Saudi Arabia",
    "National Water and Energy Center, United Arab Emirates University, Al Ain, 15551, United Arab Emirates"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 8,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Sikander Azam",
      "orcid": "0000-0001-5923-1127"
    },
    {
      "affs": [
        0
      ],
      "name": "Qaiser Rafiq",
      "orcid": "0009-0003-9085-3444"
    },
    {
      "affs": [
        0
      ],
      "name": "Amin Ur Rahman",
      "orcid": "0009-0004-4583-0478"
    },
    {
      "affs": [
        1
      ],
      "name": "Saleem Ayaz Khan",
      "orcid": "0000-0002-7379-0950"
    },
    {
      "affs": [
        2
      ],
      "name": "Alishba Tariq",
      "orcid": "0009-0006-2784-8150"
    },
    {
      "affs": [
        2
      ],
      "name": "Wilayat Khan",
      "orcid": "0000-0002-1058-1844"
    },
    {
      "affs": [
        3
      ],
      "name": "Eman Ramadan Elsharkawy",
      "orcid": "0000-0003-2284-3466"
    },
    {
      "affs": [
        4
      ],
      "name": "Rajwali Khan",
      "orcid": "0000-0002-3364-1520"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/6qfw09a0kame0.bib",
  "cited_by": 6,
  "doi": "10.1016/j.ijhydene.2026.155775",
  "fulltext_url": null,
  "id": "6qfw09a0kame0",
  "issns": [
    "0360-3199",
    "1879-3487"
  ],
  "landing_url": "https://doi.org/10.1016/j.ijhydene.2026.155775",
  "language": "en",
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2505|Hydrogen Storage and Materials"
    ]
  ],
  "openalex": "W7163077765",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-06-01",
  "publisher": "Elsevier BV",
  "ris": "https://research.draconitic.com/paper/6qfw09a0kame0.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T13:27:00Z",
      "native_id": "W7163077765",
      "source": "openalex",
      "url": "https://doi.org/10.1016/j.ijhydene.2026.155775"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2505|Hydrogen Storage and Materials",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Balancing capacity, stability, and functionality in MgB2H8: A DFT-based framework for solid-state hydrogen storage",
  "title_text": "Balancing capacity, stability, and functionality in MgB2H8: A DFT-based framework for solid-state hydrogen storage",
  "type": "peer-reviewed",
  "updated_at": "2026-11-09T13:21:23Z",
  "url": "https://research.draconitic.com/paper/6qfw09a0kame0",
  "venue": "International Journal of Hydrogen Energy",
  "versions": []
}