{
  "abstract": "Understanding how surface modification tunes H₂ adsorption on oxide nanomaterials is important for designing reversible hydrogen-interaction platforms under near-ambient conditions. Here, we examine single-H₂ adsorption on a fixed, idealized ∼1.8 nm anatase-derived TiO₂ nanoparticle reference model, both pristine and surface-modified with alkaline-earth (AE) species (Be, Mg, Ca, Sr, Ba, and Ra), using GATOR, a physics-guided DFTB-based screening framework with LLM-assisted interpretation. Within this framework, the deterministic thermodynamic screening sequence defines the classification, whereas the constrained language model serves only as an interpretive layer rather than as a predictor of adsorption physics. The workflow combines DFTB-derived adsorption energetics, adsorption-mode analysis, finite-temperature thermodynamic descriptors, Langmuir-type coverage estimates, rule-based thermodynamic screening, and post-hoc consistency checks to evaluate local H₂ uptake-release behavior. Electronic adsorption energies are mapped onto finite-temperature descriptors at 298 K, including finite-temperature-corrected adsorption enthalpy surrogates, standard-state free-energy estimates, desorption midpoint temperatures, and pressure-dependent fractional coverages. Across the series, Be-TiO₂ and Ra-TiO₂ occupy excessive-binding/heating-needed regimes, whereas Ca-, Sr-, and Ba-modified TiO₂ remain weak-binding and under-loaded near ambient pressure. Pristine TiO₂ and Mg-modified TiO₂ represent the most balanced strong-binding cases, but both lie above the practical desorption window under the entropy-consistent thermodynamic treatment. Frontier-orbital and conceptual-DFT descriptors change only modestly upon H₂ adsorption, indicating that the observed trends are governed mainly by local adsorption geometry and finite-temperature adsorption thermodynamics rather than by substantial global electronic-structure reorganization. Within the DFTB-based screening framework, pristine TiO₂ and Mg-TiO₂ occupy the most balanced region of the representative adsorption landscape. Higher-level PBE-D3(BJ) calculations support attractive local H₂ interactions for both representative motifs, but they do not reproduce the small DFTB energetic preference for Mg-TiO₂ and place the local Mg-H₂ minimum at a longer separation. Accordingly, the pristine/Mg ordering should be regarded as method-sensitive, and no method-independent energetic preference between these two systems is assigned.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Electrical and Computer Engineering, Texas A&M University at Qatar Doha Qatar kurbanm@ankara.edu.tr.",
    "Department of Prosthetics and Orthotics, Ankara University Ankara Türkiye.",
    "Department of Electrical and Computer Engineering, Texas A&M University College Station TX USA.",
    "College of Science and Engineering, Hamad Bin Khalifa University Doha Qatar hkurban@hbku.edu.qa."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 4,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Mustafa Kurban",
      "orcid": "0000-0002-7263-0234"
    },
    {
      "affs": [
        2
      ],
      "name": "Can Polat",
      "orcid": "0000-0002-1458-302X"
    },
    {
      "affs": [
        2
      ],
      "name": "Erchin Serpedin"
    },
    {
      "affs": [
        3
      ],
      "name": "Hasan Kurban",
      "orcid": "0000-0003-3142-2866"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/fmqezjt1vhjj4.bib",
  "cited_by": 0,
  "doi": "10.1039/d6ra04252j",
  "fulltext_url": "https://europepmc.org/articles/PMC13647219",
  "id": "fmqezjt1vhjj4",
  "issns": [
    "2046-2069"
  ],
  "landing_url": "https://europepmc.org/article/MED/42852144",
  "language": "eng",
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2505|Hydrogen Storage and Materials"
    ]
  ],
  "openalex": "W7221058520",
  "pdf_url": "https://europepmc.org/articles/PMC13647219?pdf=render",
  "pmcid": "PMC13647219",
  "pmid": "42852144",
  "published": "2026-10-07",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/fmqezjt1vhjj4.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:02Z",
      "native_id": "MED:42852144",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42852144"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2505|Hydrogen Storage and Materials",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Physics-guided thermodynamic screening of H₂ adsorption on alkaline-earth-modified anatase TiO₂ nanoparticles with LLM-assisted interpretation.",
  "title_text": "Physics-guided thermodynamic screening of H₂ adsorption on alkaline-earth-modified anatase TiO₂ nanoparticles with LLM-assisted interpretation.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:18:02Z",
  "url": "https://research.draconitic.com/paper/fmqezjt1vhjj4",
  "venue": "RSC advances",
  "versions": []
}