{
  "abstract": "In this study, Janus ScSSe, TiSSe, ZrSSe, NbSSe, and PdSSe monolayers were systematically examined as sensing materials for oxygen-containing toxic gases (CH₂O, COCl₂, and O₃) using density functional theory (DFT). Adsorption was investigated on both the S- and Se-terminated surfaces of the all nanosheets. Key sensing descriptors, including adsorption energy, charge transfer, recovery behavior, electronic modulation, and RDG analysis upon gas interaction, were analyzed to elucidate the underlying adsorption mechanisms. Our results reveal that ScSSe, ZrSSe, and NbSSe exhibit strong affinity toward all three gas molecules, accompanied by pronounced electronic perturbations, particularly for O₃. In contrast, TiSSe and PdSSe display weak physisorption interactions. Mulliken charge analysis further shows that CH₂O and COCl₂ act as electron donors, whereas O₃ behaves as an electron acceptor for all the monolayers. ScSSe exhibits pronounced electronic modulation, with a large DOS change (up to 65.35%) together with significant work-function shifts (-8.71% for COCl₂ and -6.29% for O₃), suggesting its promising dual-mode sensing capability. The strong adsorption of ScSSe, driven by its high adsorption energy, naturally results in slower desorption and favorable recovery times. TiSSe recovers in the microsecond range (10⁻⁵ to 10⁻⁷ s), while ZrSSe and NbSSe fall within the millisecond to near-microsecond range (10⁻⁴ to 10⁻² s and 10⁻⁵ to 10⁻² s). PdSSe shows ultrafast nanosecond recovery (10⁻¹¹ to 10⁻⁷ s). Work-function shifts across all monolayers confirm their tunable sensing behavior. Selectivity analysis against atmospheric gases (N₂, O₂, and H₂O) shows minimal interference, with charge transfer below 0.002 e. Co-adsorption results confirm stable sensing under humid conditions, as target gases retain strong adsorption. RDG analysis indicates predominantly noncovalent interactions, with stronger interaction characteristics observed for O₃ adsorption on ScSSe. Overall, ScSSe, NbSSe, and ZrSSe demonstrate promising potential as nano-sensing materials CH₂O, COCl₂, and O₃ detection.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Physics, Mawlana Bhashani Science and Technology University Tangail-1902 Bangladesh afiya@mbstu.ac.bd sifatsrk01@gmail.com.",
    "Department of Physics, Bangladesh University of Textiles Dhaka Bangladesh.",
    "Department of Physics, Dhaka Commerce College Dhaka Bangladesh."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 6,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Siraj Ud Daula Shamim",
      "orcid": "0000-0002-5776-5245"
    },
    {
      "affs": [
        0
      ],
      "name": "Sifat Reza Khoshnobish"
    },
    {
      "affs": [
        0
      ],
      "name": "Anirbun Paul Arko"
    },
    {
      "affs": [
        1
      ],
      "name": "Tanu Arefin"
    },
    {
      "affs": [
        2
      ],
      "name": "Shamiul Alam"
    },
    {
      "affs": [
        0
      ],
      "name": "Afiya Akter Piya",
      "orcid": "0000-0002-4722-0102"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/d8kzs2ysjpmhs.bib",
  "cited_by": 0,
  "doi": "10.1039/d6ra08486a",
  "fulltext_url": "https://europepmc.org/articles/PMC13685905",
  "id": "d8kzs2ysjpmhs",
  "issns": [
    "2046-2069"
  ],
  "landing_url": "https://europepmc.org/article/MED/42910250",
  "language": "eng",
  "licence": "CC-BY-NC",
  "licence_label": "CC BY-NC",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "heading",
      "Chemistry"
    ],
    [
      "openalex",
      "2208|Gas Sensing Nanomaterials and Sensors"
    ]
  ],
  "openalex": "W7223126068",
  "pdf_url": "https://europepmc.org/articles/PMC13685905?pdf=render",
  "pmcid": "PMC13685905",
  "pmid": "42910250",
  "published": "2026-10-21",
  "publisher": "Royal Society of Chemistry",
  "ris": "https://research.draconitic.com/paper/d8kzs2ysjpmhs.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:20:10Z",
      "native_id": "MED:42910250",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42910250"
    },
    {
      "first_seen": "2026-11-07T12:23:37Z",
      "native_id": "PMC13685905",
      "source": "pmc",
      "url": "https://doi.org/10.1039/d6ra08486a"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "heading:Chemistry",
      "subfield": "general"
    }
  ],
  "title": "Janus XSSe (X = Sc, Ti, Zr, Nb, Pd) monolayers for toxic gas sensing: a comparative first-principles study of CH₂O, COCl₂, and O₃ adsorption.",
  "title_text": "Janus XSSe (X = Sc, Ti, Zr, Nb, Pd) monolayers for toxic gas sensing: a comparative first-principles study of CH₂O, COCl₂, and O₃ adsorption.",
  "type": "peer-reviewed",
  "updated_at": "2026-11-08T12:21:06Z",
  "url": "https://research.draconitic.com/paper/d8kzs2ysjpmhs",
  "venue": "RSC advances",
  "versions": []
}