{
  "abstract": "Two-dimensional transition and post-transition metal dichalcogenides (TMDs and PTMDs) are promising materials for applications in roomtemperature, physisorption-based gas sensing and monitoring. In recent years, the mechanisms behind the adsorption of electron-accepting molecules have been well established, leading to the development of composition-engineering pathways that may be used to enhance the chemiresistive signal, as well as to design and fine-tune selective devices. However, similar trends have yet to be found for the electron-donating species. Consequently, the present study employs density functional theory (DFT) methods to systematically compare the adsorption of three electron donors, hydrogen sulfide (H 2 S), ammonia (NH 3 ), and aniline (C 6 H 5 NH 2 ), and one baseline acceptor, nitrogen dioxide (NO 2 ), on semiconducting 1H-MoS 2 , 1T-SnS 2 , and 1T-ZrS 2 monolayers. The set was selected to provide direct comparison of different substrate symmetries, d-block versus p-block metal centers, and example acceptor-versus donor-molecule behavior under identical theoretical description. It was found that donor analytes can experience substrate-dependent enhancement in charge transfer only when their HOMO lies sufficiently high in energy. Accordingly, at the vdw-DF-cx level of theory, only aniline shows pronounced differences in adsorption, donating on average −0.049, −0.119, and −0.143 e to MoS 2 , SnS 2 , and ZrS 2 , respectively, whereas NH 3 and H 2 S exhibit no comparable trend. This particular substrate order was correlated with the favorable positions of the conduction band edges as well as the spatial availability of the low-lying acceptor states. These results provide a theoretical basis for the mechanisms governing adsorption of donating species on pristine TMDs and PTDMs, and may aid in selecting a suitable material for physisorption-based devices.",
  "abstract_shown": true,
  "affiliations": [
    "Institute of Materials Research and Quantum Engineering, Poznan University of Technology, ul. Piotrowo 3, Poznań, Poland, 61-138",
    "Institute of Physics, Poznan University of Technology, ul. Piotrowo 3, Poznań, Poland, 61-138"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 3,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Piotr Radomski",
      "orcid": "0000-0002-0041-9480"
    },
    {
      "affs": [
        1
      ],
      "name": "Dominik M. Florjan",
      "orcid": "0000-0001-7136-4141"
    },
    {
      "affs": [
        1
      ],
      "name": "Maciej J. Szary",
      "orcid": "0000-0001-7767-5581"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/fyzdnawtr5cwq.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15011025/v1",
  "fulltext_url": null,
  "id": "fyzdnawtr5cwq",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011025/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2208|Gas Sensing Nanomaterials and Sensors"
    ]
  ],
  "openalex": "W7223675289",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15011025/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-25",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/fyzdnawtr5cwq.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:26Z",
      "native_id": "10.26434/chemrxiv.15011025",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011025/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "source:chemrxiv",
      "subfield": "general"
    }
  ],
  "title": "Hunting the Enhanced Interaction of Donors with Post-Transition and Transition Metal Dichalcogenides: Comparative Study of NO ₂ , H ₂ S, NH ₃ , and Aniline Adsorption on MoS ₂ , SnS ₂ , and ZrS ₂ Monolayers",
  "title_text": "Hunting the Enhanced Interaction of Donors with Post-Transition and Transition Metal Dichalcogenides: Comparative Study of NO ₂ , H ₂ S, NH ₃ , and Aniline Adsorption on MoS ₂ , SnS ₂ , and ZrS ₂ Monolayers",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:26Z",
  "url": "https://research.draconitic.com/paper/fyzdnawtr5cwq",
  "venue": "ChemRxiv",
  "versions": []
}