{
  "abstract": "Spin-polarized density functional theory (DFT) was employed to investigate the adsorption and electronic responses of pristine and N-substituted SnS2 monolayers toward CO, CO2, and NH3. In parallel, a machine learning force field (MLFF) was developed and evaluated against DFT reference data to assess the structural and dynamical stability of the pristine and N-substituted substrates. The MLFF was not employed to predict gas adsorption or sensing properties, which were investigated exclusively using first-principles calculations. Among the three investigated gases, NH3 exhibits the strongest interaction with N-substituted SnS2, with an adsorption energy of −0.55 eV, an adsorption height of 1.712 Å, a Bader charge transfer of −0.22e, and a work-function change of −0.80 eV. Projected density of states and charge-density analyses reveal pronounced interfacial electronic redistribution for NH3, consistent with a stronger perturbation of the N-centered electronic states. This molecular differentiation is further reflected in the calculated relative conductivity-change metric at the Fermi level, which reaches 97.5% for NH3, compared with 44.8% for CO and 13.8% for CO2. MLFF calculations, phonon analysis, and molecular dynamics simulations further support the structural and dynamical stability of the modeled lattices. Collectively, these results establish a consistent relationship between substitutional nitrogen, spin-polarized electronic states, and the preferential electronic response toward NH3, providing a mechanistic basis for engineering N-substituted SnS2 for gas-sensing applications.",
  "abstract_shown": true,
  "affiliations": [
    "International PhD Program in Plasma and Thin Film Technology, Ming Chi University of Technology New Taipei City 243303 Taiwan",
    "Center for Plasma and Thin Film Technologies, Ming Chi University of Technology New Taipei City 243303 Taiwan",
    "Faculty of Chemistry, University of Science 227 Nguyen Van Cu, Cho Quan Ward Ho Chi Minh City Vietnam",
    "Vietnam National University Vo Truong Toan Street, Quarter 33, Linh Xuan Ward Ho Chi Minh City Vietnam",
    "International University Quarter 33, Linh Xuan Ward Ho Chi Minh City Vietnam",
    "Institute of Theoretical and Applied Research, Duy Tan University Ha Noi 100000 Vietnam",
    "School of Engineering and Technology, Duy Tan University Da Nang 550000 Vietnam",
    "Faculty of Basic Sciences, Nam Can Tho University Can Tho City Vietnam",
    "Department of Chemical System Engineering, School of Engineering, The University of Tokyo Japan",
    "Laboratory for Computational Physics, Institute for Computational Science and Artificial Intelligence, Van Lang University Ho Chi Minh City Vietnam",
    "Faculty of Mechanical, Electrical, and Computer Engineering, Van Lang School of Technology, Van Lang University Ho Chi Minh City Vietnam"
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 8,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Truong Do Anh Kha"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Tam V.-T. Mai",
      "orcid": "0009-0007-7572-9049"
    },
    {
      "affs": [
        3,
        4
      ],
      "name": "Lam K. Huynh",
      "orcid": "0000-0002-3683-2787"
    },
    {
      "affs": [
        5,
        6
      ],
      "name": "Truong Tuan Vu"
    },
    {
      "affs": [
        5,
        6
      ],
      "name": "D. M. Hoat"
    },
    {
      "affs": [
        7
      ],
      "name": "Nguyen Hai Dang"
    },
    {
      "affs": [
        8
      ],
      "name": "Minh-Thuan Pham"
    },
    {
      "affs": [
        9,
        10
      ],
      "name": "Duy Khanh Nguyen",
      "orcid": "0000-0002-6841-2613"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/42819e5c0j188.bib",
  "cited_by": 0,
  "doi": "10.1039/d6ra07435a",
  "fulltext_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC13733533/",
  "id": "42819e5c0j188",
  "issns": [
    "2046-2069"
  ],
  "landing_url": "https://doi.org/10.1039/d6ra07435a",
  "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": "W7225227199",
  "pdf_url": null,
  "pmcid": "PMC13733533",
  "pmid": "42985682",
  "published": "2026-11-04",
  "publisher": "Royal Society of Chemistry",
  "ris": "https://research.draconitic.com/paper/42819e5c0j188.ris",
  "sources": [
    {
      "first_seen": "2026-11-08T12:23:17Z",
      "native_id": "PMC13733533",
      "source": "pmc",
      "url": "https://doi.org/10.1039/d6ra07435a"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "heading:Chemistry",
      "subfield": "general"
    }
  ],
  "title": "Electronic origin of the preferential NH3 response of N-substituted SnS2 monolayers: a first-principles study with machine learning force field-assisted assessment of structural stability",
  "title_text": "Electronic origin of the preferential NH3 response of N-substituted SnS2 monolayers: a first-principles study with machine learning force field-assisted assessment of structural stability",
  "type": "peer-reviewed",
  "updated_at": "2026-11-08T12:23:17Z",
  "url": "https://research.draconitic.com/paper/42819e5c0j188",
  "venue": "RSC Advances",
  "versions": []
}