{
  "abstract": "Electronic structure descriptors have been widely used to rationalize catalytic activity, but their application to CO$_2$-to-CH$_4$ conversion in perovskite oxides remains relatively limited. Here, we investigate six electronic structure descriptors related to band centers and bandwidths. We find that the unoccupied transition-metal (TM) $3d$-band center, charge-transfer energy, and the ratio of the unoccupied TM $3d$ to occupied O $2p$ bandwidths, $W_{3d}/W_{2p}$, exhibit negative correlations with CH$_4$ activity. These qualitative trends are further quantified using a parametric brute-force searching (BFS) approach to obtain explicit fitting equations. Notably, the selected equations depend only on $W_{3d}/W_{2p}$, providing an electronic structure perspective on the enhanced activity in double perovskites. We apply the selected equation to screen 24 La-based double perovskites. This screening suggests that La$_2$CoGaO$_6$, La$_2$CoAlO$_6$, and Ti-containing compositions are promising candidates. The present approach can help identify descriptor-activity relationships and guide materials screening in perovskite oxides.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.10268",
  "author_total": 3,
  "authors": [
    {
      "name": "Hyo-sun Jin"
    },
    {
      "name": "Jiyeon Kim"
    },
    {
      "name": "Sooran Kim"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/d7krwcvbzye50.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.10268",
  "fulltext_url": null,
  "id": "d7krwcvbzye50",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.10268",
  "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",
      "2105|CO2 Reduction Techniques and Catalysts"
    ]
  ],
  "openalex": "W7220905406",
  "pdf_url": "https://arxiv.org/pdf/2610.10268",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-07",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/d7krwcvbzye50.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:27:37Z",
      "native_id": "2610.10268",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.10268"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Electronic Structure Descriptors for CO$_2$ Conversion Activity in Perovskite Oxides",
  "title_text": "Electronic Structure Descriptors for CO_2 Conversion Activity in Perovskite Oxides",
  "type": "preprint",
  "updated_at": "2026-10-30T12:27:37Z",
  "url": "https://research.draconitic.com/paper/d7krwcvbzye50",
  "venue": "arXiv",
  "versions": []
}