A computational study of CH4 storage in porous framework materials with metalated linkers: connecting the atomistic character of CH4 binding sites to usable capacity

Chemical Science
Ehud TsivionMartin Head-Gordon

Abstract

To store natural gas (NG) inexpensively at adequate densities for use as a fuel in the transportation sector, new porous materials are being developed. This work uses computational methods to explore strategies for improving the usable methane storage capacity of adsorbents, including metal-organic frameworks (MOFs), that feature open-metal sites incorporated into their structure by postsynthetic modification. The adsorption of CH4 on several open-metal sites is studied by calculating geometries and adsorption energies and analyzing the relevant interaction factors. Approximate site-specific adsorption isotherms are obtained, and the open-metal site contribution to the overall CH4 usable capacity is evaluated. It is found that sufficient ionic character is required, as exemplified by the strong CH4 affinities of 2,2'-bipyridine-CaCl2 and Mg, Ca-catecholate. In addition, it is found that the capacity of a single metal site depends not only on its affinity but also on its geometry, where trigonal or "bent" low-coordinate exposed sites can accommodate three or four methane molecules, as exemplified by Ca-decorated nitrilotriacetic acid. The effect of residual solvent molecules at the open-metal site is also explored, with some pos...Continue Reading

References

Feb 19, 1999·Science·S S ChuiI D Williams
Jun 13, 2003·Nature·Omar M YaghiJaheon Kim
Dec 30, 2004·Photochemistry and Photobiology·Lian HongJohn D Simon
Feb 8, 2006·Langmuir : the ACS Journal of Surfaces and Colloids·Suresh K Bhatia, Alan L Myers
May 16, 2006·Photochemistry and Photobiology·Lian Hong, John D Simon
Jun 16, 2006·The Journal of Chemical Physics·Rustam Z KhaliullinAlexis T Bell
Apr 20, 2007·Proceedings of the National Academy of Sciences of the United States of America·Maurice BrookhartGerard Parkin
Jul 28, 2007·The Journal of Physical Chemistry. a·Rustam Z KhaliullinMartin Head-Gordon
Jun 6, 2008·The Journal of Chemical Physics·Rustam Z KhaliullinMartin Head-Gordon
Mar 4, 2009·Journal of the American Chemical Society·Kaido SillarJoachim Sauer
Dec 30, 2009·Langmuir : the ACS Journal of Surfaces and Colloids·Jianhui LanWenchuan Wang
Sep 21, 2010·Journal of the American Chemical Society·Eric D BlochOmar M Yaghi
Oct 15, 2010·The Journal of Chemical Physics·Dmitrij Rappoport, Filipp Furche
Nov 11, 2010·Angewandte Chemie·Kristine K TanabeSeth M Cohen
Jan 5, 2011·The Journal of Chemical Physics·Oleg A Vydrov, Troy Van Voorhis
Oct 8, 2011·Chemical Reviews·Jian-Rong LiHong-Cai Zhou
Nov 17, 2011·Chemical Reviews·Minyoung YoonKimoon Kim
Jan 28, 2012·Chemical Reviews·Hong-Cai ZhouOmar M Yaghi
Jan 31, 2012·Journal of Molecular Modeling·K Eskandari
Jul 24, 2012·Chemical Society Reviews·Xiao FengDonglin Jiang
Oct 5, 2012·Journal of the American Chemical Society·Charles T Campbell, Jason R V Sellers
Oct 9, 2012·Chemistry : a European Journal·Fabian CarsonBelén Martín-Matute
Oct 13, 2012·Chemical Society Reviews·San-Yuan Ding, Wei Wang
May 1, 2013·Journal of the American Chemical Society·Nora PlanasLaura Gagliardi
Jul 12, 2013·Journal of the American Chemical Society·Yang PengTaner Yildirim
Dec 10, 2013·Journal of the American Chemical Society·Kyuho LeeLaura Gagliardi
Mar 7, 2014·Journal of the American Chemical Society·Honghan FeiSeth M Cohen
Mar 26, 2014·Journal of the American Chemical Society·Felipe GándaraOmar M Yaghi
Apr 2, 2014·Chemical Communications : Chem Comm·Honghan Fei, Seth M Cohen
Apr 17, 2014·Chemical Society Reviews·Jack D EvansChristian J Doonan
Sep 23, 2014·Nature Chemistry·Witold M BlochChristopher J Sumby
Feb 5, 2015·Journal of the American Chemical Society·Honghan Fei, Seth M Cohen
Feb 24, 2015·The Journal of Chemical Physics·Narbe Mardirossian, Martin Head-Gordon
Mar 6, 2015·Bioorganic & Medicinal Chemistry Letters·Patrick A Riley, Michael R L Stratford
Aug 19, 2015·The Journal of Physical Chemistry Letters·Bin LiBanglin Chen
Nov 18, 2015·Journal of Chemical Theory and Computation·Ka Un LaoJohn M Herbert

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Citations

Oct 28, 2016·Chemistry : a European Journal·Jie YangMingdeng Wei
Jul 1, 2020·Journal of Chemical Theory and Computation·Srimukh Prasad Veccham, Martin Head-Gordon

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