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Title: Introduction of Functionality, Selection of Topology, and Enhancement of Gas Adsorption in Multivariate Metal–Organic Framework-177

Metal–organic framework-177 (MOF-177) is one of the most porous materials whose structure is composed of octahedral Zn4O(-COO)6 and triangular 1,3,5-benzenetribenzoate (BTB) units to make a three-dimensional extended network based on the qom topology. This topology violates a long-standing thesis where highly symmetric building units are expected to yield highly symmetric networks. In the case of octahedron and triangle combinations, MOFs based on pyrite (pyr) and rutile (rtl) nets were expected instead of qom. In this study, we have made 24 MOF-177 structures with different functional groups on the triangular BTB linker, having one or more functionalities. We find that the position of the functional groups on the BTB unit allows the selection for a specific net (qom, pyr, and rtl), and that mixing of functionalities (-H, -NH2, and -C4H4) is an important strategy for the incorporation of a specific functionality (-NO2) into MOF-177 where otherwise incorporation of such functionality would be difficult. Such mixing of functionalities to make multivariate MOF-177 structures leads to enhancement of hydrogen uptake by 25%.
 [1] ;  [1] ;  [2] ;  [1] ;  [2] ;  [1] ;  [3] ;  [4] ;  [2] ;  [5]
  1. Univ. of California, Berkeley, CA (United States)
  2. Soongsil Univ., Seoul (Republic of Korea)
  3. Univ. of California, Berkeley, CA (United States); Vietnam National Univ., Ho Chi Minh City (Vietnam)
  4. Univ. of California, Berkeley, CA (United States); Wuhan Univ. (China)
  5. Univ. of California, Berkeley, CA (United States); King Abdulaziz City for Science and Technology, Riyadh (Saudi Arabia)
Publication Date:
OSTI Identifier:
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: J. Am. Chem. Soc.; Journal Volume: 137; Journal Issue: 7; Related Information: CGS partners with University of California, Berkeley; University of California, Davis; Lawrence Berkeley National Laboratory; University of Minnesota; National Energy Technology Laboratory; Texas A&M University
Research Org:
Energy Frontier Research Centers (EFRC); Center for Gas Separations Relevant to Clean Energy Technologies (CGS)
Sponsoring Org:
USDOE SC Office of Basic Energy Sciences (SC-22)
Country of Publication:
United States
membrane, carbon capture, materials and chemistry by design, synthesis (novel materials), synthesis (self-assembly), synthesis (scalable processing)