Tuning the Conductivity of Hexa-Zirconium(IV) Metal–Organic Frameworks by Encapsulating Heterofullerenes

Ray, Debmalya; Goswami, Subhadip; Duan, Jiaxin; Hupp, Joseph T.; Cramer, Christopher J.; Gagliardi, Laura

doi:10.1021/acs.chemmater.0c03855

Tuning the Conductivity of Hexa-Zirconium(IV) Metal–Organic Frameworks by Encapsulating Heterofullerenes

Journal Article · Tue Feb 02 00:00:00 EST 2021 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.0c03855· OSTI ID:1771013

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Univ. of Minnesota, Minneapolis, MN (United States); University of Minnesota
Northwestern Univ., Evanston, IL (United States)
Univ. of Minnesota, Minneapolis, MN (United States)
Univ. of Chicago, IL (United States)

Electrical conductivity in metal–organic frameworks (MOFs) has a great potential for energy storage applications and electrocatalysis. Zirconium-based MOFs such as NU-901 and NU-1000 have a low electrical conductivity due to the redox innocence of Zr–oxo bonds. Recently, it has been shown that the electrical conductivity of NU-901 can be increased by 11 orders of magnitude by physically encapsulating fullerene (C₆₀) in its diamond pore. This effect is due to the host–guest interaction between the electron-rich 1,3,6,8-tetrakis(p-benzoate)pyrene (TBAPy^4–) organic linkers of NU-901 (host) and the electron-poor fullerene (guest). Herein, we used density functional theory to study heterofullerene (C₅₉X; X = B, Al, Ga, In, Si, Ge, and Sn) encapsulation in NU-901. Furthermore, our study suggests that encapsulated heterofullerenes enhance the electrical conductivity of the NU-901 MOF even further than C₆₀.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: FG02-87ER13808; SC0008688

OSTI ID:: 1771013

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 4 Vol. 33; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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