{
  "abstract": "This study explores the gas-sensing capabilities of Ti/Sn dual-functionalized carbon nano-onion (TiSn@CNO) nanostructured systems by density functional theory (DFT) using the B3LYP-D3/Def2-SVP computational approach. The electronic analysis of the pristine and functionalized derivatives reveals a systematic decrease in the HOMO–LUMO energy gap (ΔE) from 1.918 eV (pristine CNO) to 1.714 eV (Sn@CNO), 1.400 eV (Ti@CNO), and 1.389 eV (TiSn@CNO), indicating an increase in electronic responsiveness with metal addition. When a gas is adsorbed on TiSn@CNO, the energy gaps of TiSn@CNO are further reduced to around 1.277 eV. Based on the interacting gas, the CO–TiSn@CNO system exhibited the most significant ΔE decrease (1.277 eV), while the NO2–TiSn@CNO system exhibited the most significant increase (1.603 eV), depicting that the device responds to these gases differently. The results of the adsorption energy show that all surface interactions are thermodynamically favourable, with a range of −0.020243 to −0.107616 a.u. Weak adsorption is observed with CH4−, and CO2−, while strong adsorption is obtained for the H2O–, H2S–, and NH3–TiSn@CNO systems. In general, the energy gap results, together with the negative adsorption energies, confirm that these systems are thermodynamically favourable for potential application in atmospheric gas sensors.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry, University of Cross River State Calabar Nigeria",
    "Department of Statistics, University of Calabar Calabar Nigeria",
    "Department of Biochemistry, Modibbo Adama University Yola Nigeria",
    "Centre of Medicine and Diagnostics, Saveetha Dental College and Hospital, Saveetha Institute of Medical and Technical Sciences, Saveetha University Chennai India",
    "Department of Chemical Sciences, Tai Solarin University of Education Ogun State Nigeria"
  ],
  "article_type": "review article",
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Tabe N. Ntui"
    },
    {
      "affs": [
        1
      ],
      "name": "Joy O. Uket"
    },
    {
      "affs": [
        2
      ],
      "name": "David John",
      "orcid": "0009-0003-8671-0563"
    },
    {
      "affs": [
        0
      ],
      "name": "Francisca Bassey"
    },
    {
      "affs": [
        3,
        4
      ],
      "name": "Abosede Adejoke Badeji"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/50fb9g1cqh5g2.bib",
  "cited_by": 0,
  "doi": "10.1039/d6na00369a",
  "fulltext_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC13617450/",
  "id": "50fb9g1cqh5g2",
  "issns": [
    "2516-0230"
  ],
  "landing_url": "https://doi.org/10.1039/d6na00369a",
  "language": "en",
  "licence": "CC-BY-NC-3.0",
  "licence_label": "CC BY-NC 3.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc/3.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "heading",
      "Chemistry"
    ],
    [
      "openalex",
      "2208|Gas Sensing Nanomaterials and Sensors"
    ]
  ],
  "openalex": "W7214593837",
  "pdf_url": "https://pubs.rsc.org/na/article-pdf/doi/10.1039/d6na00369a/14781269/d6na00369a.pdf",
  "pmcid": "PMC13617450",
  "pmid": "42807786",
  "published": "2026-09-28",
  "publisher": "Royal Society of Chemistry",
  "ris": "https://research.draconitic.com/paper/50fb9g1cqh5g2.ris",
  "sources": [
    {
      "first_seen": "2026-10-31T12:20:59Z",
      "native_id": "PMC13617450",
      "source": "pmc",
      "url": "https://doi.org/10.1039/d6na00369a"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "heading:Chemistry",
      "subfield": "general"
    }
  ],
  "title": "First-principles investigation of the gas-sensing performance of Ti/Sn dual-functionalized carbon nano-onions for atmospheric gases: a DFT study",
  "title_text": "First-principles investigation of the gas-sensing performance of Ti/Sn dual-functionalized carbon nano-onions for atmospheric gases: a DFT study",
  "type": "peer-reviewed",
  "updated_at": "2026-10-31T12:20:59Z",
  "url": "https://research.draconitic.com/paper/50fb9g1cqh5g2",
  "venue": "Nanoscale Advances",
  "versions": []
}