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

Daniele Ongari, Aliaksandr V. Yakutovich, Leopold Talirz & Berend Smit
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 post-combustion flue gases. We apply the workflow 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 cell) using density functional theory,
(2) fitting atomic point charges...
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