MOFX-DB: An online database of computational adsorption data for nanoporous materials

Published

January 4, 2023

Author(s)

N. S. Bobbitt, Kaihang Shi, Benjamin J. Bucior, Haoyuan Chen, Nathaniel Tracy-Amoroso, Zhao Li, Yangzesheng Sun, Julia Merlin, Joern Ilja Siepmann, Daniel Siderius, Randall Q. Snurr

Abstract

Machine learning and data mining coupled with molecular modeling have become powerful tools for materials discovery. Metal-organic frameworks (MOFs) are a rich area for this due to their modular construction and numerous applications. Here, we make data from several previous large-scale studies in MOFs and zeolites from our groups (and new data for N2 and Ar adsorption in MOFs) easily accessible in one place. The database includes over 3 million simulated adsorption data points for H2, CH4, CO2, Xe, Kr, Ar, and N2 in over 160 000 MOFs and zeolites, textural properties like pore sizes and surface areas, and the structure file for each material. We include metadata about the Monte Carlo simulations to enable reproducibility. The database is searchable by MOF properties, and the data are stored in a standardized JSON format that that is interoperable with the NIST adsorption database. We also identify several MOFs that meet high performance targets for multiple applications, such as high storage capacity for both hydrogen and methane or high CO2 capacity plus good Xe/Kr selectivity. By providing this data publicly, we hope to facilitate machine learning studies on these materials, leading to new insights on adsorption in MOFs and zeolites.

Citation

Journal of Chemical and Engineering Data

Volume

68

Issue

2

Pub Type

Journals

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DOI Link

Keywords

adsorption , molecular simulation , database , metal-organic framework

Citation

Bobbitt, N. , Shi, K. , Bucior, B. , Chen, H. , Tracy-Amoroso, N. , Li, Z. , Sun, Y. , Merlin, J. , Siepmann, J. , Siderius, D. and Snurr, R. (2023), MOFX-DB: An online database of computational adsorption data for nanoporous materials, Journal of Chemical and Engineering Data, [online], https://doi.org/10.1021/acs.jced.2c00583 (Accessed December 3, 2024)