{
  "abstract": "We present a combined density functional theory (DFT) and density functional tight binding (DFTB) study of zirconia (ZrO2) nanoparticles of experimentally relevant sizes of several nanometers and their interactions with the CO molecule. A hybrid DFTB - Force Field (DFTB-FF) framework is developed, whereby band structure calculations rely on an existing Slater-Koster framework, while the accuracy of structural optimization and adsorption properties is controlled by the introduction of classical long-range interatomic potentials into DFTB instead of the traditional repulsive potentials. Additionally, coordination-dependent Zr-C potentials are introduced to account for the distinct local chemical environments of bulk-like facet sites and under-coordinated tip and edge sites, thereby improving the description of CO adsorption. This hybrid DFTB-FF approach substantially improves the robustness of geometry optimization and provides a practical strategy for extending the applicability of DFTB to complex oxide nanostructures. The calculations reveal that termination stoichiometry can be used to engineer intrinsic, p-type, or n-type electronic structures and thereby tune the adsorption activity of zirconia nanoparticles. While stoichiometric nanoparticles do not activate the C-O bond, low-coordinated sites in Zr-rich (n-type) nanoparticles exhibit chemisorption accompanied by charge donation into a CO antibonding LUMO-derived orbital, resulting in C-O bond activation. These results demonstrate that stoichiometry-controlled electronic structure and under-coordinated surface sites introduced by nanostructuring play a key role in governing the adsorption strength and reactivity of zirconia nanoparticles.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.08329",
  "author_total": 7,
  "authors": [
    {
      "name": "Kexin Chen"
    },
    {
      "name": "William Dawson"
    },
    {
      "name": "Aulia Sukma Hutama"
    },
    {
      "name": "Takahito Nakajima"
    },
    {
      "name": "Keisuke Kameda"
    },
    {
      "name": "Manabu Ihara"
    },
    {
      "name": "Sergei Manzhos"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/6vtwg8w2z4avb.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.08329",
  "fulltext_url": null,
  "id": "6vtwg8w2z4avb",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.08329",
  "language": null,
  "licence": "CC-BY-NC-ND-4.0",
  "licence_label": "CC BY-NC-ND 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "arxiv",
      "physics.chem-ph"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7212002604",
  "pdf_url": "https://arxiv.org/pdf/2609.08329",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-08",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/6vtwg8w2z4avb.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:19:49Z",
      "native_id": "2609.08329",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.08329"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    },
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Band Structure Modulation of ZrO2 Nanoparticles for Control of CO Adsorption Properties: A Combined Density Functional Theory - Density Functional Tight Binding Study",
  "title_text": "Band Structure Modulation of ZrO2 Nanoparticles for Control of CO Adsorption Properties: A Combined Density Functional Theory - Density Functional Tight Binding Study",
  "type": "preprint",
  "updated_at": "2026-10-30T12:19:49Z",
  "url": "https://research.draconitic.com/paper/6vtwg8w2z4avb",
  "venue": "arXiv",
  "versions": []
}