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Building a consistent and reproducible database for adsorption evaluation in Covalent-Organic Frameworks

Daniele Ongari1*, Aliaksandr V. Yakutovich1, Leopold Talirz1, Berend Smit1

1 Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland

* Corresponding authors emails: daniele.ongari@epfl.ch
DOI10.24435/materialscloud:42-fm [version v7]

Publication date: Oct 29, 2020

How to cite this record

Daniele Ongari, Aliaksandr V. Yakutovich, Leopold Talirz, Berend Smit, Building a consistent and reproducible database for adsorption evaluation in Covalent-Organic Frameworks, Materials Cloud Archive 2020.133 (2020), doi: 10.24435/materialscloud:42-fm.

Description

We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal’s postcombustion flue gases. This workflow is applied to a database of 324 covalent−organic frameworks (COFs) reported in the literature, to characterize their CO2 adsorption properties using the following steps: (1) optimization of the crystal structure (atomic positions and unit cell) using density functional theory, (2) fitting atomic point charges based on the electron density, (3) characterizing the pore geometry of the structures before and after optimization, (4) computing carbon dioxide and nitrogen isotherms using grand canonical Monte Carlo simulations with an empirical interaction potential, and finally, (5) assessing the CO2 parasitic energy via process modeling. The full workflow has been encoded in the Automated Interactive Infrastructure and Database for Computational Science (AiiDA). Both the workflow and the automatically generated provenance graph of our calculations are made available on the Materials Cloud, allowing peers to inspect every input parameter and result along the workflow, download structures and files at intermediate stages, and start their research right from where this work has left off. In particular, our set of CURATED (Clean, Uniform, and Refined with Automatic Tracking from Experimental Database) COFs, having optimized geometry and high-quality DFT-derived point charges, are available for further investigations of gas adsorption properties. We plan to update the database as new COFs are being reported. *** UPDATE December 2019 *** - Database extended to include 417 COFs (from papers published until September 1st 2019) - Migration to AiiDA-v1.0.0 - Using the publicly available plugin aiida-lsmo *** UPDATE February 2020 *** - Database extended to include 505 COFs (from papers published until February 1st 2020) - Including AiiDA Groups for quick interactive visualization *** UPDATE June 2020 *** - Database extended to include 574 COFs (from papers published until June 1st 2020) *** UPDATE September 2020 *** - Include other applications than CCS, considering the same set of 574 COFs *** UPDATE October 2020 *** - Database extended to include 626 COFs (from papers published until October 1st 2020)

Files

File name Size Description
cifs_cellopt_Oct20.zip
MD5md5:0351df05310f52b418b3f8d870000ae0
3.3 MiB CIF files with DFT-optimized coordinates/unit cell and atomic DDEC charges.
export_discovery_cof_28Oct20.aiida
MD5md5:8a6ce6b2d377517d980de1a004e8dc35
2.5 GiB AiiDA provenance graph exported using aiida-core 1.5.0

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference (Paper in which the Carbon Capture and Sequestration (CCS) workflow is presented and the method is described)
D.Ongari, A. V. Yakutovich, L. Talirz, B. Smit, ACS Central Science 5, 1663-1675 (2019) doi:10.1021/acscentsci.9b00619
Journal reference (Paper in which the multiple-applications screening concept is presented)
D.Ongari, L. Talirz, B. Smit, ACS Central Science (2020) doi:10.1021/acscentsci.0c00988
Software (AiiDA plugin package containing AiiDA workflows used in this work.)
Daniele Ongari, Aliaksandr Yakutovich, & Leopold Talirz. (2020, September 08). lsmo-epfl/aiida-lsmo v1.0.0 doi:10.5281/zenodo.4019767
Software (Application for data visualization in DISCOVER section.)
Leopold Talirz, & Daniele Ongari. (2020, October). lsmo-epfl/discover-curated-cofs v1.0.0 doi:10.5281/zenodo.4153555

Keywords

Reproducibility MARVEL/DD4 AiiDA covalent-organic-framework Workflows MARVEL/OSP ERC