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

Authors: Peter George Boyd1, Arunraj Chidambaram1, Thomas D. Daff2, Richard Bounds3, Andrzej Gładysiak4, Pascal Schouwink1, Seyed Mohamad Moosavi1, Jeffrey A. Reimer3, Jorge A. R. Navarro4, Tom K. Woo5*, Berend Smit1*, Kyriakos C. Stylianou1*

  1. Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland
  2. Department of Engineering, Cambridge University, Cambridge, U.K.
  3. Department of Chemical and Biomolecular Engineering, University of California, Berkeley 94720, USA
  4. Departamento de Química Inorgánica, Universidad de Granada, Av. Fuentenueva S/N, 18071 Granada (Spain)
  5. Department of Chemistry and Biomolecular Science, University of Ottawa, Ottawa, Ontario K1N 6N5, Canada
  • Corresponding authors emails: tom.woo@uottawa.ca, berend.smit@epfl.ch, kyriakos.stylianou@epfl.ch

DOI10.24435/materialscloud:2018.0016/v2 (version v2, submitted on 25 November 2018)

How to cite this entry

Peter George Boyd, Arunraj Chidambaram, Thomas D. Daff, Richard Bounds, Andrzej Gładysiak, Pascal Schouwink, Seyed Mohamad Moosavi, Jeffrey A. Reimer, Jorge A. R. Navarro, Tom K. Woo, Berend Smit, Kyriakos C. Stylianou, Data-driven design and synthesis of metal-organic frameworks for wet flue gas CO2 capture, Materials Cloud Archive (2018), doi: 10.24435/materialscloud:2018.0016/v2.

Description

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

Files

File name Size Description
MOF_database.tar.gz
MD5MD5: eeca5ea239f13e25ab11af385fdd2b53
1.2 GiB CIF files of all 324,426 hypothetical MOFs
screening_data.tar.gz
MD5MD5: 5c2929d00f83a81d7a26328d78ba9039
55.5 MiB CO2 screening data and properties for the hypothetical MOFs.
experimental_structures.zip
MD5MD5: f165c5b94046a05f6a86ebec840eef76
2.3 KiB Experimentally realized MOFs Al-PMOF and Al-PyrMOF, possessing experimentally observed CO2 positions.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

External references

Journal reference
Peter G. Boyd*, Arunraj Chidambaram*, Thomas D. Daff, Richard Bounds, Andrzej Gładysiak, Pascal Schouwink, Seyed Mohamad Moosavi, Jeffrey A. Reimer, Jorge A. R. Navarro, Tom K. Woo, Berend Smit, Kyriakos C. Stylianou. Data-driven design and synthesis of metal-organic frameworks for wet flue gas CO2 capture, Submitted.

Keywords

nanoporous materials high throughput screening gas adsorption co2 capture adsorbaphore

Version history

25 November 2018 [This version]

10 October 2018