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Updated: Jan 4, 2026
Author Spotlight: Characterizing Porous Materials for Aiding the Development of Robust Metal-Organic Frameworks with Adsorption Behavior
Published on: March 8, 2024
Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks.
Daniele Ongari1, Aliaksandr V Yakutovich1,2, Leopold Talirz1,2
1Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), Rue de l'Industrie 17, Sion, CH-1951 Valais, Switzerland.
This study introduces a computational workflow to evaluate covalent-organic frameworks (COFs) for carbon capture. The workflow assesses CO2 adsorption and energy efficiency, providing a curated database of COFs for researchers.
Area of Science:
- Materials Science
- Computational Chemistry
- Chemical Engineering
Background:
- Effective carbon capture technologies are crucial for mitigating CO2 emissions from coal-fired power plants.
- Covalent-organic frameworks (COFs) show promise for CO2 adsorption due to their tunable structures and high surface areas.
- A standardized and automated workflow is needed to efficiently screen and assess COFs for carbon capture applications.
Purpose of the Study:
- To develop and validate a comprehensive computational workflow for assessing the CO2 adsorption performance of covalent-organic frameworks (COFs).
- To apply this workflow to a large database of 324 literature-reported COFs to characterize their CO2 capture capabilities.
- To make the workflow, computational data, and a curated database of COFs publicly available for further research.
Main Methods:
- Density Functional Theory (DFT) for crystal structure optimization.
- Grand Canonical Monte Carlo (GCMC) simulations for CO2 and N2 isotherm calculations.
- Process modeling for assessing CO2 parasitic energy penalties.
- Encoding the workflow in the Automated Interactive Infrastructure and Database for Computational Science (AiiDA).
Main Results:
- A systematic evaluation of 324 COFs for CO2 adsorption properties and energy efficiency was performed.
- The workflow successfully characterized pore geometry, adsorption isotherms, and parasitic energy.
- A curated database of optimized COFs with high-quality DFT-derived point charges was generated and made accessible.
Conclusions:
- The presented workflow provides a robust and reproducible method for screening COFs for carbon capture.
- The publicly available database and workflow facilitate further research and accelerate the discovery of advanced CO2 sorbents.
- This approach enables efficient assessment of material performance from bulk structure to process-level energy efficiency.
