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Data-driven design of metal-organic frameworks for wet flue gas CO2 capture

Peter G. Boyd1, Arunraj Chidambaram1, Enrique García-Díez2, Christopher P. Ireland1, Thomas D. Daff3,4, Richard Bounds5, Andrzej Gładysiak1, Pascal Schouwink6, Seyed Mohamad Moosavi1, M. Mercedes Maroto-Valer2, Jeffrey A. Reimer5, Jorge A. R. Navarro7, Tom K. Woo3*, Susana Garcia2*, Kyriakos C. Stylianou1*, Berend Smit1*

1 Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, Valais (ISIC), École Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion, Switzerland.

2 Research Centre for Carbon Solutions (RCCS), School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh EH14 4AS, United Kingdom.

3 Department of Chemistry and Biomolecular Science, University of Ottawa, Ottawa, Ontario K1N 6N5, Canada

4 Current Address: Department of Engineering, Cambridge University, Cambridge, U.K.

5 Department of Chemical and Biomolecular Engineering, University of California, Berkeley 94720, USA

6 Institut des Sciences et Ingénierie Chimiques (ISIC), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015, Lausanne, Switzerland.

7 Departamento de Química Inorgánica, Universidad de Granada, Av. Fuentenueva S/N, 18071 Granada (Spain)

* Corresponding authors emails: tom.woo@uottawa.ca, S.Garcia@hw.ac.uk, kyriakos.stylianou@epfl.ch, berend.smit@epfl.ch
DOI10.24435/materialscloud:2018.0016/v3 [version v3]

Publication date: Oct 02, 2019

How to cite this record

Peter G. Boyd, Arunraj Chidambaram, Enrique García-Díez, Christopher P. Ireland, Thomas D. Daff, Richard Bounds, Andrzej Gładysiak, Pascal Schouwink, Seyed Mohamad Moosavi, M. Mercedes Maroto-Valer, Jeffrey A. Reimer, Jorge A. R. Navarro, Tom K. Woo, Susana Garcia, Kyriakos C. Stylianou, Berend Smit, Data-driven design of metal-organic frameworks for wet flue gas CO2 capture, Materials Cloud Archive 2018.0016/v3 (2019), doi: 10.24435/materialscloud:2018.0016/v3.


In this entry is a database of 324,426 hypothetical Metal-Organic Frameworks (MOFs) that were used in a study to screen potential carbon dioxide scrubbers. Using a method to assemble these materials with topological blueprints, we only selected materials that could be accurately represented with the MEPO-QEq charge generation method. By ensuring that the electrostatic potential is accurately represented in these materials, screening for CO2 adsorption properties would result very few false positives/negatives. The atom-centered charges reported in the CIF file for each MOF were derived from the MEPO-QEq method, which can be found under the '_atom_type_partial_charge' column in each CIF file. The relevant data for each MOF is reported in accompanying .csv files. Post-combustion flue gas was simulated at a temperature of both 298K and 0.15 bar CO2, and 313K and 0.15 bar CO2. Mixture adsorption was simulated with the conditions 298K and 0.15:0.85 CO2/N2 with a total pressure of 1 bar. The data file reports working capacities, which is the difference of adsorption of CO2 between two thermodynamic state points. The adsorption state point(s) are mentioned above, and two desorption values were simulated; 0.1 bar CO2 at 363K (vacuum swing adsorption) and 0.7 bar CO2 at 413K (temperature swing adsorption). The data presented in the main manuscript correspond to vacuum swing conditions. Over 8,000 materials were selected for more refined simulations, including re-defining partial atomic charges with the REPEAT method, and more detailed simulations to obtain common chemical patterns surrounding CO2 binding sites (adsorbaphores). There is an additional .csv file with these refined calculations that accompany this entry titled 'top_MOFs_screening_data.csv'.

Materials Cloud sections using this data


File name Size Description
1.2 GiB CIF files of all 324,426 hypothetical MOFs
55.5 MiB CO2 screening data and properties for the hypothetical MOFs.
2.3 KiB Experimentally realized MOFs Al-PMOF and Al-PyrMOF, possessing experimentally observed CO2 positions.


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Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.


nanoporous materials high throughput screening gas adsorption CO2 capture adsorbaphore