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

Publication date: Feb 26, 2020

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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

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Files

File name	Size	Description
cifs_cellopt_Feb20.zip MD5md5:d37d5f66b2d8057fba5c8952c14c8b72	2.7 MiB	CIF files with DFT-optimized coordinates/unit cell and atomic DDEC charges.
cofs_export_Feb20_groups.aiida MD5md5:c8ad0fdb151a0af6ccbc89eadb83b1e9 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	1.5 GiB	AiiDA provenance graph exported using aiida-core 1.1.0

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