{
  "abstract": "This study examines phosgene (COCl2) adsorption on pristine and noble metal-doped (Ag, Au, Pd, Pt) B12N12 nanocages using dispersion-corrected density functional theory [B3LYP-D3(BJ)]. Boron-site substitution narrows the HOMO-LUMO gap far more than nitrogen-site substitution (69-82% vs 41-67%) and was adopted throughout. All systems were fully optimized; multiple starting geometries converged to two stable minima per dopant, X-O and X-Cl. Pristine B12N12 binds phosgene weakly (Eads = -12.8 to -24.9 kJ mol^-1). Doping strengthens binding, spanning -14.0 to -60.7 kJ mol^-1 after counterpoise correction, with platinum exhibiting the highest affinity and structural stability. Natural population analysis indicates phosgene donates at most 0.33 e, and QTAIM classifies all cage-adsorbate bond critical points as closed-shell or intermediate, confirming physisorption. Vibrational frequency analysis confirms all structures as true minima and reveals that the adsorption entropy penalty (59-161 J mol^-1 K^-1) is decisive. Under Grimme's quasi-harmonic approximation, pristine cages fail to bind phosgene (Delta G = +23.8 to +27.9 kJ mol^-1), whereas only Pt-O (Delta G = -8.8 kJ mol^-1) and Pd-O (-7.2 kJ mol^-1) adsorb phosgene spontaneously at 298 K. Transition-state theory indicates rapid room-temperature recovery (tau = 43 ms for Pt-O), while thermodynamic desorption occurs at 69.6 deg C, ensuring a practical regeneration window. Silver-doped cages provide narrow post-adsorption gaps and high electrophilicity but cannot retain phosgene at ambient conditions. Platinum doping is therefore the most effective strategy for reversible phosgene detection using B12N12 nanocages.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.21678",
  "author_total": 4,
  "authors": [
    {
      "name": "Shahariar Chowdhury"
    },
    {
      "name": "Mohammad Abdul Matin"
    },
    {
      "name": "Samiran Bhattacharjee"
    },
    {
      "name": "Ishtiaque M. Syed"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/frg9ndqgctnpy.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.21678",
  "fulltext_url": null,
  "id": "frg9ndqgctnpy",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.21678",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "arxiv",
      "physics.chem-ph"
    ]
  ],
  "openalex": null,
  "pdf_url": "https://arxiv.org/pdf/2609.21678",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-18",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/frg9ndqgctnpy.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:23:03Z",
      "native_id": "2609.21678",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.21678"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    },
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Adsorption of Phosgene Gas on Pristine and Noble Metal-Doped B12N12 Nanocages: Insights from Density Functional Theory",
  "title_text": "Adsorption of Phosgene Gas on Pristine and Noble Metal-Doped B12N12 Nanocages: Insights from Density Functional Theory",
  "type": "preprint",
  "updated_at": "2026-10-30T12:23:03Z",
  "url": "https://research.draconitic.com/paper/frg9ndqgctnpy",
  "venue": "arXiv",
  "versions": []
}