NDLI: A computational study of CH<sub>4</sub> storage in porous framework materials with metalated linkers: connecting the atomistic character of CH<sub>4</sub> binding sites to usable capacity

Content Provider	Royal Society of Chemistry (RSC)
Author	Long, Jeffrey R. Head-Gordon, Martin Gonzalez, Miguel. I. Mason, Jarad A. Tsivion, Ehud
Copyright Year	2016
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 positive conclusions. Not only can residual solvent stabilize the open-metal site, surprisingly, solvent molecules do not necessarily reduce CH4 affinity, but can contribute to increased usable capacity by modifying adsorption interactions.
Starting Page	4503
Ending Page	4518
Page Count	16
File Format	HTM / HTML PDF
ISSN	20416520
Volume Number	7
Issue Number	7
Journal	Chemical Science
DOI	10.1039/c6sc00529b
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Subscribed
Subject Keyword	Methane Acid Adsorption Solvent Natural gas Molecular geometry
Content Type	Text
Resource Type	Article
Subject	Chemistry

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