{
  "abstract": "The contamination of water resources by heavy metals, radionuclides, and organic pollutants demands efficient materials for water treatment. Covalent organic frameworks (COFs) are promising candidates owing to their tunable porosity and functionalizable frameworks. This review examines density functional theory (DFT) studies of COFs for environmental remediation, distinguishing three frequently conflated processes: adsorptive capture, photocatalytic transformation, and combined adsorption–photocatalysis. Studies are analyzed across heavy metals, radionuclides, and organic pollutants, including antibiotics, pharmaceuticals, per- and polyfluoroalkyl substances (PFASs), dyes, pesticides, flame retardants, and others. Photocatalytic applications, including hydrogen peroxide (H2O2) production and others, are treated separately in terms of band alignment, charge separation, and reaction free energies. This review also assesses methodological limits of current DFT practice, including the incomparability of adsorption energies across functionals and model types, the distinction between adsorption energy and adsorption free energy, and the gap between computed energetics and experimental capacities.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Natural Sciences, Astana International University, Astana 010000, Kazakhstan",
    "National Laboratory Astana, Nazarbayev University, Astana 010000, Kazakhstan",
    "Department of Chemistry, Lev Nikolayevich Gumilyov Eurasian National University, Astana 010000, Kazakhstan",
    "Department of Chemistry, Nazarbayev University, Astana 010000, Kazakhstan",
    "Department of Botany and Agroecology, Al-Farabi Kazakh National University, Almaty 050000, Kazakhstan",
    "Department of Normal Physiology, National Medical University Named After Toregeldy Sharmanov, Astana 010000, Kazakhstan",
    "Department of Information Systems and Informatics, Abay Myrzakhmetov Kokshetau University, Kokshetau 020000, Kazakhstan",
    "School of Intelligent Systems, Astana IT University, EXPO C1, Mangilik El 55/11, Astana 010000, Kazakhstan",
    "School of Medicine, National Medical University Named After Toregeldy Sharmanov, Astana 010000, Kazakhstan",
    "Department of Chemistry and Biotechnology, Shokan Ualikhanov Kokshetau University, Kokshetau 020000, Kazakhstan",
    "Institute of Solid State Physics, University of Latvia, LV-1063 Riga, Latvia"
  ],
  "article_type": "review article",
  "arxiv": null,
  "author_total": 13,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Damen Nurgaliyeva"
    },
    {
      "affs": [
        1
      ],
      "name": "Mirat Karibayev",
      "orcid": "0000-0002-2513-9987"
    },
    {
      "affs": [
        2
      ],
      "name": "Anuar Aldongarov"
    },
    {
      "affs": [
        1
      ],
      "name": "Aitkazy Kaisha"
    },
    {
      "affs": [
        3
      ],
      "name": "Zhaksylyk Suiindik",
      "orcid": "0009-0000-2022-5424"
    },
    {
      "affs": [
        4
      ],
      "name": "Bekzat Tynybekov"
    },
    {
      "affs": [
        5
      ],
      "name": "Aigerim Abeyeva"
    },
    {
      "affs": [
        6
      ],
      "name": "Zhambul Kerimkulov",
      "orcid": "0000-0001-6327-0479"
    },
    {
      "affs": [
        7
      ],
      "name": "Yerbolat Kalpakov",
      "orcid": "0000-0002-8898-7190"
    },
    {
      "affs": [
        8
      ],
      "name": "Raushan Baikanova",
      "orcid": "0000-0001-9000-4862"
    },
    {
      "affs": [
        9
      ],
      "name": "Ayazhan Igimbay"
    },
    {
      "affs": [
        2
      ],
      "name": "Galiya Baisalova"
    },
    {
      "affs": [
        10
      ],
      "name": "Sergei Piskunov",
      "orcid": "0000-0002-8768-0736"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/5dxgz9g2fwpw9.bib",
  "cited_by": 0,
  "doi": "10.3390/molecules31203695",
  "fulltext_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13707801/?tool=EBI",
  "id": "5dxgz9g2fwpw9",
  "issns": [
    "1420-3049"
  ],
  "landing_url": "https://www.mdpi.com/1420-3049/31/20/3695",
  "language": "eng",
  "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",
      "2505|Covalent Organic Framework Applications"
    ]
  ],
  "openalex": "W7221868677",
  "pdf_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13707801/pdf/?tool=EBI",
  "pmcid": "PMC13707801",
  "pmid": null,
  "published": "2026-10-01",
  "publisher": "MDPI AG",
  "ris": "https://research.draconitic.com/paper/5dxgz9g2fwpw9.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:42Z",
      "native_id": "10.3390/molecules31203695",
      "source": "crossref",
      "url": "https://www.mdpi.com/1420-3049/31/20/3695"
    },
    {
      "first_seen": "2026-10-30T12:21:34Z",
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      "source": "europepmc",
      "url": "https://europepmc.org/article/PMC/PMC13707801"
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  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2505|Covalent Organic Framework Applications",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Adsorption and Photocatalytic Activity of Covalent Organic Frameworks for Environmental Remediation: A Review of Density Functional Theory Studies",
  "title_text": "Adsorption and Photocatalytic Activity of Covalent Organic Frameworks for Environmental Remediation: A Review of Density Functional Theory Studies",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:21:34Z",
  "url": "https://research.draconitic.com/paper/5dxgz9g2fwpw9",
  "venue": "Molecules",
  "versions": []
}