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

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

doi:10.1021/acs.chemmater.0c03855

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

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

Research output: Contribution to journal › Article › peer-review

23 Scopus citations

Abstract

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 (TBAPy4-) 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. Our study suggests that encapsulated heterofullerenes enhance the electrical conductivity of the NU-901 MOF even further than C60.

Original language	English
Pages (from-to)	1182-1189
Number of pages	8
Journal	Chemistry of Materials
Volume	33
Issue number	4
DOIs	https://doi.org/10.1021/acs.chemmater.0c03855
State	Published - Feb 23 2021
Externally published	Yes

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title = "Tuning the Conductivity of Hexa-Zirconium(IV) Metal-Organic Frameworks by Encapsulating Heterofullerenes",

abstract = "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 (TBAPy4-) 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. Our study suggests that encapsulated heterofullerenes enhance the electrical conductivity of the NU-901 MOF even further than C60.",

author = "Debmalya Ray and Subhadip Goswami and Jiaxin Duan and Hupp, {Joseph T.} and Cramer, {Christopher J.} and Laura Gagliardi",

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T1 - Tuning the Conductivity of Hexa-Zirconium(IV) Metal-Organic Frameworks by Encapsulating Heterofullerenes

AU - Ray, Debmalya

AU - Goswami, Subhadip

AU - Duan, Jiaxin

AU - Hupp, Joseph T.

AU - Cramer, Christopher J.

AU - Gagliardi, Laura

PY - 2021/2/23

Y1 - 2021/2/23

N2 - 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 (TBAPy4-) 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. Our study suggests that encapsulated heterofullerenes enhance the electrical conductivity of the NU-901 MOF even further than C60.

AB - 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 (TBAPy4-) 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. Our study suggests that encapsulated heterofullerenes enhance the electrical conductivity of the NU-901 MOF even further than C60.

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SN - 0897-4756

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JO - Chemistry of Materials

JF - Chemistry of Materials

IS - 4

ER -

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

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