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In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications

Rocio Mercado1*, Rueih-Sheng Fu2, Aliaksandr V. Yakutovich3, Leopold Talirz3, Maciej Haranczyk4, Berend Smit2,3,4*

1 Department of Chemistry, University of California, Berkeley, Berkeley, CA 94720, USA

2 Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, CA 94720, USA

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

4 Lawrence Berkeley National Lab, Berkeley, CA 94720, USA

* Corresponding authors emails: rocio@berkeley.edu, Berend-Smit@berkeley.edu
DOI10.24435/materialscloud:2018.0003/v3 [version v3]

Publication date: Oct 05, 2018

How to cite this record

Rocio Mercado, Rueih-Sheng Fu, Aliaksandr V. Yakutovich, Leopold Talirz, Maciej Haranczyk, Berend Smit, In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications, Materials Cloud Archive 2018.0003/v3 (2018), https://doi.org/10.24435/materialscloud:2018.0003/v3


Here we present 69,840 covalent organic frameworks (COFs) assembled in silico from a set of 666 distinct organic linkers into 2D-layered and 3D configurations. We investigate the feasibility of using these frameworks for methane storage by using grand-canonical Monte Carlo (GCMC) simulations to calculate their deliverable capacities (DCs). From these calculations, we predict that the best structure in the database is linker91_C_linker91_C_tbd, a structure composed of carbon-carbon bonded triazine linkers in the tbd topology. This structure has a predicted 65-bar DC of 216 v STP/v, greater than that of the best current methane storage material. We also predict other top performing materials, with 305 structures having DCs of over 190 v STP/v, and 34 of these having DCs of over 200 v STP/v. This archive entry contains the database of assembled COF structures (in CIF file format) together with all of their properties, which can be explored using interactive figures. Among the calculated properties for each structure are the framework density, the methane heats of desorption at the storage and depletion pressures, the methane uptakes at the storage and deplation pressures, the supercell volume, and the geometric surface area. Structures are also labeled according to their bond types (amide, amine, imine, carbon-carbon, or mixed) and their dimensionalities (2D or 3D).

Materials Cloud sections using this data


File name Size Description
1.1 GiB Structures for 69,840 novel covalent organic frameworks (COFs) assembled in silico. The structures were relaxed using classical force fields (Dreiding) in LAMMPS.
14.2 MiB Properties of all structures in CSV format. See README.txt for details.
4.5 KiB Description of computed properties.
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
1.2 GiB AiiDA database containing all structures and properties. Generated with aiida v0.12.0.


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.


2D two-dimensional layered 3D three-dimensional database high-throughput covalent organic frameworks COF nanoporous methane storage deliverable capacities DC grand canonical Monte Carlo GCMC MARVEL