{
  "abstract": "Ammonia is essential for sustainable development, and electrochemical nitrate reduction (e-NitRR) enables simultaneous nitrate remediation and ammonia recovery. Here, main-group single atoms anchored on honeycomb borophene/Al(111) (M-HB/Al(111)) were systematically investigated. Screening based on binding energies, aggregation tendencies, and molecular dynamics identified nine stable configurations among eleven candidates. Li-HB/Al(111) and Na-HB/Al(111) exhibited outstanding activity, with limiting potentials of −0.04 and −0.13 V, respectively. Charge density and projected density-of-states analyses revealed an ‘‘ionic-bond fixation and electron bridge’’ mechanism, in which metal sites stabilize NO3- through ionic interactions and facilitate electron transfer from the substrate to intermediates. Moreover, a descriptor integrating NO3− adsorption free energy, atomic radius, and valence electron number correlated strongly with catalytic activity. These findings identify efficient main-group electrocatalysts, clarify the atomic-scale reaction mechanism, and establish quantitative principles for rational e-NitRR catalyst design, providing theoretical guidance for nitrate valorization and sustainable ammonia production in practical aqueous treatment systems.",
  "abstract_shown": true,
  "affiliations": [
    "College of Engineering, Jilin Normal University, Siping 136000, China",
    "College of Chemistry, Jilin Normal University, Siping 136000, China",
    "Jilin Provincial Key Laboratory of Emerging Contaminants Identification and Control, Jilin Normal University, Siping 136000, China",
    "Institute of Functional Material Chemistry, Faculty of Chemistry, National & Local United Engineering Lab for Power Battery, Northeast Normal University, Changchun 130024, China",
    "Key Laboratory of Preparation and Application of Environmental Friendly Materials, Ministry of Education, Jilin Normal University, Changchun 130103, China"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 8,
  "authors": [
    {
      "affs": [
        0,
        1,
        2
      ],
      "name": "Zhenhua Liu"
    },
    {
      "affs": [
        3
      ],
      "name": "Tian Gao"
    },
    {
      "affs": [
        4
      ],
      "name": "He Wang"
    },
    {
      "affs": [
        3
      ],
      "name": "Yueyue Zhang"
    },
    {
      "affs": [
        3
      ],
      "name": "Yutong Han"
    },
    {
      "affs": [
        3
      ],
      "name": "Yixuan Gu"
    },
    {
      "affs": [
        0,
        2
      ],
      "name": "Honghui Teng",
      "orcid": "0000-0002-0446-6217"
    },
    {
      "affs": [
        3
      ],
      "name": "Hao Sun",
      "orcid": "0000-0003-3670-3739"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/a34hp3hqd45nk.bib",
  "cited_by": 0,
  "doi": "10.3390/molecules31213983",
  "fulltext_url": null,
  "id": "a34hp3hqd45nk",
  "issns": [
    "1420-3049"
  ],
  "landing_url": "https://www.mdpi.com/1420-3049/31/21/3983",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [],
  "openalex": null,
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-11-04",
  "publisher": "MDPI AG",
  "ris": "https://research.draconitic.com/paper/a34hp3hqd45nk.ris",
  "sources": [
    {
      "first_seen": "2026-11-05T00:20:53Z",
      "native_id": "10.3390/molecules31213983",
      "source": "crossref",
      "url": "https://www.mdpi.com/1420-3049/31/21/3983"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "issn:1420-3049",
      "subfield": "general"
    }
  ],
  "title": "Main-Group Metal Atoms Anchored on Borophene/Al(111) as an Efficient Catalyst for Electrocatalytic Nitrate Pollutant Reduction Reactions: A First-Principle Perspective",
  "title_text": "Main-Group Metal Atoms Anchored on Borophene/Al(111) as an Efficient Catalyst for Electrocatalytic Nitrate Pollutant Reduction Reactions: A First-Principle Perspective",
  "type": "peer-reviewed",
  "updated_at": "2026-11-06T00:21:09Z",
  "url": "https://research.draconitic.com/paper/a34hp3hqd45nk",
  "venue": "Molecules",
  "versions": []
}