Gas adsorption and process performance data for MOFs

DOI

Reticular chemistry provides materials designers with a practically infinite playground on different length scales. However, the space of all plausible materials for a given application is so large that it cannot be explored using a brute-force approach. One promising approach to guide the design and discovery of materials is machine learning, which typically involves learning a mapping of structures onto properties from data. To advance the data-driven materials discovery of metal-organic frameworks (MOFs) for gas storage and separation applications we provide a dataset of diverse gas separation properties (CO2, CH4, H2, N2, O2 isotherms); H2S, H2O, Kr, Xe Henry coefficients (computed using grand canonical Monte-Carlo with classical force fields) as well as parasitic energy for carbon capture from natural gas and a coal-fired power plant (computed using a simple process model) for the relaxed structures in the QMOF dataset with their DDEC charges.

Identifier
DOI https://doi.org/10.24435/materialscloud:qt-cj
Related Identifier https://doi.org/10.1016/j.matt.2021.02.015
Related Identifier https://doi.org/10.1038/s41524-022-00796-6
Related Identifier https://next-gen.materialsproject.org/mofs
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:yr-mp
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1429
Provenance
Creator Jablonka, Kevin Maik; Rosen, Andrew S.; Smit, Berend
Publisher Materials Cloud
Contributor Jablonka, Kevin Maik; Smit, Berend
Publication Year 2022
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/gzip; text/markdown
Discipline Materials Science and Engineering