{
  "abstract": "Illumination can promote or inhibit catalytic reactions, yet the origin of their excitation-energy dependence remains unclear. Here, constrained ΔSCF calculations and spin- and k-resolved wavefunction-overlap tracking are used to follow nonequilibrium electronic configurations across four excitation-energy intervals along H2-dissociation pathways at doped Cu/ZnO interfaces. The preferred pathway switches from final-state-referenced configurations at low excitation energies to initial-state-referenced configurations at higher energies, with dopant-dependent crossover energies and nonmonotonic barrier responses. Metal-site dopants regulate reactivity primarily through excitation-induced reconstruction of collective metal-H bonding, whereas support-site dopants act through pathway-dependent interfacial spin redistribution. Neither excitation energy nor the magnitude of charge, bonding, or spin redistribution alone universally predicts catalytic promotion; the response depends on its direction, localization, and differential coupling to the initial and transition states. Application to Ag-mediated O2 dissociation further demonstrates that population-dependent interfacial reorganization, rather than net adsorbate charge alone, controls bond activation.",
  "abstract_shown": true,
  "affiliations": [
    "Key Laboratory of Advanced Catalysis; State Key Laboratory of Natural Product Chemistry, College of Chemistry and Chemical Engineering",
    "Lanzhou University",
    "Yunnan Precious Metal Laboratory Co., Ltd."
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 3,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Mengru Li",
      "orcid": "0009-0009-9530-3293"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Hao Wang"
    },
    {
      "affs": [
        2
      ],
      "name": "Hui Yin"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/bakm1qsnqs8hz.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008182/v1",
  "fulltext_url": null,
  "id": "bakm1qsnqs8hz",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008182/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",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7204993968",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-01",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/bakm1qsnqs8hz.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:17Z",
      "native_id": "10.26434/chemrxiv.15008182",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008182/v2"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "Nonequilibrium Electronic Response Modes Link Excitation Energy to Catalytic Reactivity",
  "title_text": "Nonequilibrium Electronic Response Modes Link Excitation Energy to Catalytic Reactivity",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:22Z",
  "url": "https://research.draconitic.com/paper/bakm1qsnqs8hz",
  "venue": "ChemRxiv",
  "versions": []
}