{
  "abstract": "The development of safe, efficient solid-state hydrogen storage media remains a critical hindrance in the transition to a hydrogen economy. In this study, we employed Density Functional Theory (DFT) with a Hubbard U correction to systematically investigate the structural, mechanical, electronic, and optical properties of the complex metal hydrides BaMg 2 XH 8 (X = V, Mn, Fe, and Co). Structural optimization reveals that these hydrides crystallize in a trigonal P 3 ¯ m 1 space group, exhibiting thermodynamic stability consistent with their negative formation energies. Mechanical assessment confirms that all variants satisfy the Born stability criteria, displaying a brittle nature. Electronic structure analysis distinguishes BaMg 2 VH 8 , BaMg 2 MnH 8 , and BaMg 2 FeH 8 as semiconductors with band gaps of 1.931, 1.606, and 2.364 eV, respectively, whereas BaMg 2 CoH 8 exhibits metallic character. Crucially, phonon dispersion analysis highlights a divergence in dynamic stability; while the Fe- and Co-based hydrides are dynamically stable, the V- and Mn-based analogues exhibit imaginary vibrational modes, indicating intrinsic instability at 0 K. Consequently, we identify BaMg 2 FeH 8 and BaMg 2 CoH 8 as the primary viable candidates for experimental synthesis, offering gravimetric capacities of 3.22 wt% and 3.18 wt%, respectively, alongside promising volumetric hydrogen densities of 110.0 and 108.8 kg H 2 /m 3 . Furthermore, the strong ultraviolet absorption and optical conductivity observed in these stable compounds suggest their potential for photo-enhanced hydrogen desorption, making them promising candidates for stationary storage systems integrated with solar-thermal management technologies.",
  "abstract_shown": true,
  "affiliations": [
    "Laboratory of Advanced Materials and Applications (LM2A), Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, Fez-Atlas, Morocco",
    "Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M’Scik, Hassan II, University of Casablanca, Casablanca, Morocco"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 6,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "El Houcine Akarchaou"
    },
    {
      "affs": [
        0
      ],
      "name": "Mohammed Hadhoud",
      "orcid": "0009-0003-7944-4682"
    },
    {
      "affs": [
        0
      ],
      "name": "Oumayma Eddahmani"
    },
    {
      "affs": [
        0
      ],
      "name": "Abdelghafour El Mekkaouy"
    },
    {
      "affs": [
        1
      ],
      "name": "Samir Chtita",
      "orcid": "0000-0003-2344-5101"
    },
    {
      "affs": [
        0
      ],
      "name": "Rodouan Touti",
      "orcid": "0000-0002-6540-1150"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/es6bcj7avx0nv.bib",
  "cited_by": 6,
  "doi": "10.1016/j.jma.2026.102093",
  "fulltext_url": null,
  "id": "es6bcj7avx0nv",
  "issns": [
    "2213-9567"
  ],
  "landing_url": "https://doi.org/10.1016/j.jma.2026.102093",
  "language": "en",
  "licence": "CC-BY-NC-ND",
  "licence_label": "CC BY-NC-ND",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2505|Hydrogen Storage and Materials"
    ]
  ],
  "openalex": "W7161239721",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-05-15",
  "publisher": "Elsevier BV",
  "ris": "https://research.draconitic.com/paper/es6bcj7avx0nv.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T13:27:01Z",
      "native_id": "W7161239721",
      "source": "openalex",
      "url": "https://doi.org/10.1016/j.jma.2026.102093"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2505|Hydrogen Storage and Materials",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Exploring BaMg2XH8 (X = V, Mn, Fe, and Co) hydrides for solid-state hydrogen storage: Mechanical, electronic, optical, and phonon perspectives",
  "title_text": "Exploring BaMg2XH8 (X = V, Mn, Fe, and Co) hydrides for solid-state hydrogen storage: Mechanical, electronic, optical, and phonon perspectives",
  "type": "peer-reviewed",
  "updated_at": "2026-11-07T13:21:07Z",
  "url": "https://research.draconitic.com/paper/es6bcj7avx0nv",
  "venue": "Journal of Magnesium and Alloys",
  "versions": []
}