Adsorption and Photocatalytic Activity of Covalent Organic Frameworks for Environmental Remediation: A Review of Density Functional Theory Studies
11 affiliations
- 1Department of Natural Sciences, Astana International University, Astana 010000, Kazakhstan
- 2National Laboratory Astana, Nazarbayev University, Astana 010000, Kazakhstan
- 3Department of Chemistry, Lev Nikolayevich Gumilyov Eurasian National University, Astana 010000, Kazakhstan
- 4Department of Chemistry, Nazarbayev University, Astana 010000, Kazakhstan
- 5Department of Botany and Agroecology, Al-Farabi Kazakh National University, Almaty 050000, Kazakhstan
- 6Department of Normal Physiology, National Medical University Named After Toregeldy Sharmanov, Astana 010000, Kazakhstan
- 7Department of Information Systems and Informatics, Abay Myrzakhmetov Kokshetau University, Kokshetau 020000, Kazakhstan
- 8School of Intelligent Systems, Astana IT University, EXPO C1, Mangilik El 55/11, Astana 010000, Kazakhstan
- 9School of Medicine, National Medical University Named After Toregeldy Sharmanov, Astana 010000, Kazakhstan
- 10Department of Chemistry and Biotechnology, Shokan Ualikhanov Kokshetau University, Kokshetau 020000, Kazakhstan
- 11Institute of Solid State Physics, University of Latvia, LV-1063 Riga, Latvia
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.
Related
- Carbon dot/TiO₂ nanocomposites for photocatalytic antibiotic degradation: interfacial engineering, degradation mechanisms, and environmental remediation.
- A comprehensive review on multi-functional Al₂O₃ nanocomposites: synthesis, properties and emerging applications in heat transfer, environmental remediation and biomedical systems.
- Enhancing Built‐in Electric Fields in Covalent Organic Frameworks With High Surface Area and High Stability for Boosted Photocatalytic Activity
- Photocatalytic Performance of TiO2-Based Nanomaterials for Water Remediation
- Electrodeposited Pd/TiO2 Nanotube Arrays with Size-Controlled Pd for High-Performance UV and Visible-Light Photocatalytic Water Remediation
BibTeX
@article{nurgaliyeva2026adsorption,
title = {{Adsorption and Photocatalytic Activity of Covalent Organic Frameworks for Environmental Remediation: A Review of Density Functional Theory Studies}},
author = {Damen Nurgaliyeva and Mirat Karibayev and Anuar Aldongarov and Aitkazy Kaisha and Zhaksylyk Suiindik and Bekzat Tynybekov and Aigerim Abeyeva and Zhambul Kerimkulov and Yerbolat Kalpakov and Raushan Baikanova and Ayazhan Igimbay and Galiya Baisalova and Sergei Piskunov},
journal = {Molecules},
year = {2026},
month = oct,
doi = {10.3390/molecules31203695},
url = {https://www.mdpi.com/1420-3049/31/20/3695},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Adsorption and Photocatalytic Activity of Covalent Organic Frameworks for Environmental Remediation: A Review of Density Functional Theory Studies
AU - Damen Nurgaliyeva
AU - Mirat Karibayev
AU - Anuar Aldongarov
AU - Aitkazy Kaisha
AU - Zhaksylyk Suiindik
AU - Bekzat Tynybekov
AU - Aigerim Abeyeva
AU - Zhambul Kerimkulov
AU - Yerbolat Kalpakov
AU - Raushan Baikanova
AU - Ayazhan Igimbay
AU - Galiya Baisalova
AU - Sergei Piskunov
PY - 2026
DA - 2026/10/01
JO - Molecules
DO - 10.3390/molecules31203695
UR - https://www.mdpi.com/1420-3049/31/20/3695
AB - 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.
SN - 1420-3049
ER -