{
  "abstract": "Tungsten-boride nanoclusters are nanoscale systems of potential catalytic interest, but their structural stability and reactivity remain poorly understood. We combine evolutionary structure prediction with density functional theory to investigate W$_m$B$_n$ nanoclusters containing up to 43 atoms. The calculated stability descriptors reveal a strongly non-monotonic landscape, with several compositions locally favoured relative to neighbouring stoichiometries within the explored isolated-cluster model. Molecular NH$_3$ adsorption was examined at W-top and accessible B-top sites, with adsorption energies ranging from $-1.78$ to $-0.54$ eV on W sites and from $-1.54$ to $+0.62$ eV on B sites. H adsorption at W-top and B-top sites spans $-1.47$ to $+0.67$ eV, indicating pronounced composition- and site-dependence. CI-NEB calculations show that the first N-H bond-cleavage barrier is strongly pathway-dependent. These results characterize the initial activation of NH$_3$ on W-B nanoclusters and provide an atomistic basis for further investigation of the complete ammonia-decomposition mechanism.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2606.22395",
  "author_total": 6,
  "authors": [
    {
      "name": "Anastasiia V. Iosimovska"
    },
    {
      "name": "Mikhail M. Lukanov"
    },
    {
      "name": "Christian Tantardini"
    },
    {
      "name": "Alexander S. Novikov"
    },
    {
      "name": "Viktor S. Baidyshev"
    },
    {
      "name": "Alexander G. Kvashnin"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/4vzbht2ebjcxf.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2606.22395",
  "fulltext_url": null,
  "id": "4vzbht2ebjcxf",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2606.22395",
  "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"
    ],
    [
      "openalex",
      "1503|Ammonia Synthesis and Nitrogen Reduction"
    ]
  ],
  "openalex": "W7165650307",
  "pdf_url": "https://arxiv.org/pdf/2606.22395",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-10",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/4vzbht2ebjcxf.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:29:06Z",
      "native_id": "2606.22395",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2606.22395"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "First-Principles Investigation of Ammonia Adsorption and N-H Activation on W-B Nanoclusters",
  "title_text": "First-Principles Investigation of Ammonia Adsorption and N-H Activation on W-B Nanoclusters",
  "type": "preprint",
  "updated_at": "2026-10-30T12:29:06Z",
  "url": "https://research.draconitic.com/paper/4vzbht2ebjcxf",
  "venue": "arXiv",
  "versions": []
}