Rocio Mercado^1*, Rueih-Sheng Fu², Aliaksandr V. Yakutovich³, Leopold Talirz³, Maciej Haranczyk⁴, Berend Smit^2,3,4*

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/v2 [version v2]

Publication date: May 23, 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/v2 (2018), https://doi.org/10.24435/materialscloud:2018.0003/v2

Description

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. 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

Files

File name	Size	Description
structures.tgz 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.
properties.tgz MD5md5:f7e662b25b618c1558ecf2a5646a227d	14.2 MiB	Properties of all structures in CSV format. See README.txt for details.
README.txt MD5md5:eada6936cbe7cbad25956e1bb48b2e2a	4.5 KiB	Description of computed properties.
cof-database.aiida MD5md5:7521680213ca902f87e003eb593d9ec8 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.

License

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.

External references

Keywords

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