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

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

  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:,

(version: v3, submitted on: 05 October 2018)

How to cite this entry


Rocio Mercado, Rueih-Sheng Fu, Berend Smit, Aliaksandr V. Yakutovich, Leopold Talirz, Maciej Haranczyk, In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications, Materials Cloud Archive (2018), doi: 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
MD5MD5: 4521cd4d1f729967f092674089277ef9
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.
MD5MD5: f7e662b25b618c1558ecf2a5646a227d
14.2 MiB Properties of all structures in CSV format. See README.txt for details.
MD5MD5: eada6936cbe7cbad25956e1bb48b2e2a
4.5 KiB Description of computed properties.
MD5MD5: 7521680213ca902f87e003eb593d9ec8
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.


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

Version history

05 October 2018 [This version]

23 May 2018

27 March 2018