{
  "abstract": "Understanding the intricate interactions between hydrogen sulphide (H2S) and complex metal oxides is of paramount interest for both advancing industrial catalysis, such as H2S conversion to H2, and fundamental perspectives, such as unravelling the role of refractory interstellar dust in the sulphur depletion problem or in prebiotic catalysis. In both settings, the chemistry is governed by the high-surface-area, structurally heterogeneous terminations that dominate at the nanoscale, including facets of differing stability, steps, and point defects; however, the vast configurational space of these chemically diverse and reactive interfaces makes exhaustive first-principles sampling prohibitively expensive. In this work, we address this challenge by integrating unbiased, automated high-throughput adsorption sampling with readily available atomistic foundation models in a hierarchical screen-and-refine workflow. We systematically investigate H2S adsorption across three prototypical refractory oxide materials: amorphous silica, forsterite (Mg2SiO4), and pristine and defective MgO. A state-of-the-art foundation model was used to explore, without chemical bias, the configurational space of H2S–surface interactions, revealing a broad range of surface phenomena, transitioning from non-covalent, hydrogen-bonded physisorption on hydroxylated silica to dissociative adsorption on Mg2SiO4 facets and highly reactive Schottky divacancy pairs in MgO. The resulting atomistic datasets are assessed against experimental in situ infrared (IR) spectroscopy. Our multiconfigurational compound IR spectra, computed at the density functional theory level for a set of machine-learning potential refined minima, reproduce the position, ordering and qualitative shape of the experimental features, including the complex low-frequency tails and the progressive red-shifting of characteristic H–S and O–H stretching modes across the three materials. This combined theoretical and experimental framework establishes a transferable methodology for the study of refractory nanostructured surfaces in Earth and astrochemical settings, and provides a pipeline for the rational design of next-generation catalysts for sustainable processes and green chemistry applications.",
  "abstract_shown": true,
  "affiliations": [
    "Departament de Química, Universitat Autònoma de Barcelona 08193 Bellaterra Catalonia Spain",
    "Dipartimento di Chimica and Nanomaterials for Industry and Sustainability (NIS) Centre, Università degli Studi di Torino via P. Giuria 7 I-10125 Torino Italy",
    "Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia Via Elce di Sotto 8 I-06123 Perugia Italy",
    "Accademia delle Scienze di Torino Via Maria Vittoria 3 I-10123 Torino Italy"
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 6,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Eric Mates-Torres",
      "orcid": "0000-0001-9002-7669"
    },
    {
      "affs": [
        1
      ],
      "name": "Lorenzo Mino",
      "orcid": "0000-0002-9882-8361"
    },
    {
      "affs": [
        1
      ],
      "name": "Guillermo Escolano-Casado",
      "orcid": "0000-0002-1996-1253"
    },
    {
      "affs": [
        2
      ],
      "name": "Nadia Balucani",
      "orcid": "0000-0001-5121-5683"
    },
    {
      "affs": [
        1
      ],
      "name": "Piero Ugliengo",
      "orcid": "0000-0001-8886-9832"
    },
    {
      "affs": [
        0,
        3
      ],
      "name": "Albert Rimola",
      "orcid": "0000-0002-9637-4554"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/2m3ybwfy7sbq6.bib",
  "cited_by": 0,
  "doi": "10.1039/d6nr02993k",
  "fulltext_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC13738350/",
  "id": "2m3ybwfy7sbq6",
  "issns": [
    "2040-3364",
    "2040-3372"
  ],
  "landing_url": "https://doi.org/10.1039/d6nr02993k",
  "language": "en",
  "licence": "CC-BY-3.0",
  "licence_label": "CC BY 3.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/3.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "heading",
      "Chemistry"
    ],
    [
      "openalex",
      "2305|Industrial Gas Emission Control"
    ]
  ],
  "openalex": "W7172384102",
  "pdf_url": "https://pubs.rsc.org/nr/article-pdf/doi/10.1039/D6NR02993K/14982323/d6nr02993k.pdf",
  "pmcid": "PMC13738350",
  "pmid": "42986167",
  "published": "2026-11-02",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/2m3ybwfy7sbq6.ris",
  "sources": [
    {
      "first_seen": "2026-11-09T12:23:21Z",
      "native_id": "PMC13738350",
      "source": "pmc",
      "url": "https://doi.org/10.1039/d6nr02993k"
    }
  ],
  "subjects": [
    {
      "field": "earth",
      "origin": "openalex:2305|Industrial Gas Emission Control",
      "subfield": "environmental-science"
    }
  ],
  "title": "Fate of hydrogen sulphide on refractory oxide nanoparticles via foundation model-accelerated atomistic modelling and in situ spectroscopy",
  "title_text": "Fate of hydrogen sulphide on refractory oxide nanoparticles via foundation model-accelerated atomistic modelling and in situ spectroscopy",
  "type": "peer-reviewed",
  "updated_at": "2026-11-09T12:23:21Z",
  "url": "https://research.draconitic.com/paper/2m3ybwfy7sbq6",
  "venue": "Nanoscale",
  "versions": []
}