{
  "abstract": "CO₂ is a principal greenhouse gas driving climate change, and converting it into useful fuels is a central goal of green chemistry and sustainable energy. Accordingly, we investigated M₂B and oxygen-terminated M₂BO₂ (M = V, Cr, Hf, Mo, Ta, W) monolayers for CO₂ electroreduction using DFT + U. Bare M₂B strongly chemisorbs and activates CO₂, but suffers from high overpotentials due to strong oxygen binding. Oxygen termination stabilizes the monolayers, moderates adsorption, and improves selectivity. Among the studied systems, W₂BO₂ and Hf₂BO show the most promising performance. W₂BO₂ exhibits a low limiting potential of -0.67 eV and an overpotential of 0.84 V, while Hf₂BO₂ achieves a limiting potential of -0.85 eV, thereby balancing CO₂ activation with efficient product desorption. These results demonstrate that oxyboride catalysts can convert CO₂ into methane while mitigating greenhouse gas emissions, offering a pathway toward sustainable fuel production and climate change solutions.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry, College of Natural and Computational Sciences, Addis Ababa University Addis Ababa Ethiopia ahmed.mustefa@aau.edu.et yedilfana.setarge@aau.edu.et.",
    "Department of Chemistry, College of Natural and Computational Sciences, Werabe University Worabe Ethiopia.",
    "School of Chemistry & Physics, University of KwaZulu-Natal Pietermaritzburg Scottsville 3209 South Africa.",
    "Center for Space Research, North-West University Private Bag X6001 Potchefstroom 2531 South Africa.",
    "National Institute of Theoretical and Computational Sciences Johannesburg 2000 South Africa."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 4,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Jemal Mohamed Ali",
      "orcid": "0000-0002-6381-5181"
    },
    {
      "affs": [
        2,
        3,
        4
      ],
      "name": "Kingsley Onyebuchi Obodo"
    },
    {
      "affs": [
        0
      ],
      "name": "Ahmed Mustefa Mohammed"
    },
    {
      "affs": [
        0
      ],
      "name": "Yedilfana Setarge Mekonnen",
      "orcid": "0000-0001-9331-7370"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/2g3wtdragb3qd.bib",
  "cited_by": 0,
  "doi": "10.1039/d6ra06268g",
  "fulltext_url": "https://europepmc.org/articles/PMC13678686",
  "id": "2g3wtdragb3qd",
  "issns": [
    "2046-2069"
  ],
  "landing_url": "https://europepmc.org/article/MED/42899088",
  "language": "eng",
  "licence": "CC-BY-NC",
  "licence_label": "CC BY-NC",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2105|CO2 Reduction Techniques and Catalysts"
    ]
  ],
  "openalex": "W7222968321",
  "pdf_url": "https://europepmc.org/articles/PMC13678686?pdf=render",
  "pmcid": "PMC13678686",
  "pmid": "42899088",
  "published": "2026-10-19",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/2g3wtdragb3qd.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:19:33Z",
      "native_id": "MED:42899088",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42899088"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "issn:2046-2069",
      "subfield": "general"
    }
  ],
  "title": "Tuning CO₂ electroreduction to methane via oxygen termination of M₂BO₂ (M = V, Cr, Hf, Mo, Ta, W) MBene catalysts: a DFT + U investigation.",
  "title_text": "Tuning CO₂ electroreduction to methane via oxygen termination of M₂BO₂ (M = V, Cr, Hf, Mo, Ta, W) MBene catalysts: a DFT + U investigation.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:19:33Z",
  "url": "https://research.draconitic.com/paper/2g3wtdragb3qd",
  "venue": "RSC advances",
  "versions": []
}