{
  "abstract": "High-entropy alloy (HEA) nanoparticles offer chemically diverse catalytic sites, but identifying optimal compositions across their large design space remains challenging. We developed a framework combining machine-learning energy prediction, thermodynamic Monte Carlo sampling, Bayesian optimization, and kinetic Monte Carlo (kMC) simulations to screen 85-atom nanoparticle models across a nine-element composition space for the hydrogen evolution reaction. Static optimization based on adsorption energies selected Pt-rich, low-component compositions, whereas kMC-based optimization ranked the multielement composition Au$_{33}$Co$_{20}$Cu$_{6}$Pd$_{26}$ highest among the evaluated candidates. Cycle-resolved analysis further showed hydrogen adsorption at Co/Pd-rich environments, migration through intermediate-binding sites, and frequent Heyrovsky desorption at weaker-binding, Au-containing environments. This pathway-level evidence supports a multisite reaction picture and illustrates how incorporating kinetics can complement static adsorption-energy screening.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.08040",
  "author_total": 4,
  "authors": [
    {
      "name": "Koki Otsuka"
    },
    {
      "name": "Anh Khoa Augustin Lu"
    },
    {
      "name": "Koji Shimizu"
    },
    {
      "name": "Satoshi Watanabe"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/bh95tgdcsqvez.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.08040",
  "fulltext_url": null,
  "id": "bh95tgdcsqvez",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.08040",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "openalex",
      "2105|Electrocatalysts for Energy Conversion"
    ]
  ],
  "openalex": "W7220922677",
  "pdf_url": "https://arxiv.org/pdf/2610.08040",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-06",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/bh95tgdcsqvez.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:27:22Z",
      "native_id": "2610.08040",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.08040"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Dynamic Kinetic Evaluation Favors Compositionally Diverse Multicomponent Alloy Nanoparticles for Hydrogen Evolution",
  "title_text": "Dynamic Kinetic Evaluation Favors Compositionally Diverse Multicomponent Alloy Nanoparticles for Hydrogen Evolution",
  "type": "preprint",
  "updated_at": "2026-10-30T12:27:22Z",
  "url": "https://research.draconitic.com/paper/bh95tgdcsqvez",
  "venue": "arXiv",
  "versions": []
}