Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks

Ongari, Daniele; Yakutovich, Aliaksandr V.; Talirz, Leopold; Smit, Berend

doi:10.1021/acscentsci.9b00619

Title: Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks

Abstract

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 Trackingmore »« less

Authors:

^[1];

^[1]

École Polytechnique Fédérale de Lausanne (EPFL), Valais (Switzerland)

Publication Date:: Thu Sep 26 00:00:00 EDT 2019

Research Org.:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC); European Research Council (ERC)

OSTI Identifier:: 1591816

Grant/Contract Number:: AC02-05CH11231; 666983

Resource Type:: Accepted Manuscript

Journal Name:: ACS Central Science

Additional Journal Information:: Journal Volume: 5; Journal Issue: 10; Journal ID: ISSN 2374-7943

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Ongari, Daniele, Yakutovich, Aliaksandr V., Talirz, Leopold, and Smit, Berend. Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks.  United States: N. p., 2019. 
Web.  doi:10.1021/acscentsci.9b00619.

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                    Ongari, Daniele, Yakutovich, Aliaksandr V., Talirz, Leopold, & Smit, Berend. Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks.  United States.  https://doi.org/10.1021/acscentsci.9b00619

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                    Ongari, Daniele, Yakutovich, Aliaksandr V., Talirz, Leopold, and Smit, Berend. Thu .  
"Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks".  United States.  https://doi.org/10.1021/acscentsci.9b00619.  https://www.osti.gov/servlets/purl/1591816.

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@article{osti_1591816,

  title        = {Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks},

  author       = {Ongari, Daniele and Yakutovich, Aliaksandr V. and Talirz, Leopold and Smit, Berend},

  abstractNote = {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.},

  doi          = {10.1021/acscentsci.9b00619},

  journal      = {ACS Central Science},

  number       = 10,

  volume       = 5,

  place        = {United States},

  year         = {Thu Sep 26 00:00:00 EDT 2019},

  month        = {Thu Sep 26 00:00:00 EDT 2019}

}

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https://doi.org/10.1021/acscentsci.9b00619

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Works referenced in this record:

In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications
dataset, January 2018

Mercado, Rocio; Fu, Rueih-Sheng; Yakutovich, Aliaksandr V.
Materials Cloud
DOI: 10.24435/materialscloud:2018.0003/v3