TY - JOUR
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
N1 - Publisher Copyright:
© 2021 American Chemical Society.
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.
UR - http://www.scopus.com/inward/record.url?scp=85101013517&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85101013517&partnerID=8YFLogxK
U2 - 10.1021/acs.chemmater.0c03855
DO - 10.1021/acs.chemmater.0c03855
M3 - Article
AN - SCOPUS:85101013517
SN - 0897-4756
VL - 33
SP - 1182
EP - 1189
JO - Chemistry of Materials
JF - Chemistry of Materials
IS - 4
ER -