Rational modifications of PCN-700 to induce electrical conductivity: A computational study (2024)

Chong, S. (2019). Rational modifications of PCN-700 to induce electrical conductivity: A computational study. Dalton Transactions, 49(1), 102-113. https://doi.org/10.1039/c9dt03865e

Chong, Sanggyu ; Kim, Jihan. / Rational modifications of PCN-700 to induce electrical conductivity : A computational study. In: Dalton Transactions. 2019 ; Vol. 49, No. 1. pp. 102-113.

@article{5e286ddeaa544eacbe8ed79f2ddc202a,

title = "Rational modifications of PCN-700 to induce electrical conductivity: A computational study",

abstract = "Recent research has shown that electrical conductivity can be observed in metal-organic frameworks (MOFs), which leads to many new application fields for these nanoporous materials. With a limited number of electrically conductive MOFs developed thus far, effective design strategies to induce electrical conductivity in these materials must be actively explored. In this computational study, we show that rational modifications of a previously insulating MOF, PCN-700, can lead to newfound electrical conductivity. In order to secure through-bond charge transport (CT) pathways in the framework, we consider the possibility of introducing electroactive DHBQ linkers via sequential linker installation. Then, metal substitution of Zr4+ with Ce4+ and saturation of DHBQ linkers at remaining linker vacant sites are additionally considered for the optimal matching of energy levels along the proposed CT pathway. The resulting linker saturated Ce-PCN-700-DHBQ is predicted to show semiconducting behavior with a bandgap of 2.09 eV, which can be further reduced by controlling the chemical environment. These computational results show that rational modifications of the framework can lead to electrical conductivity in previously insulating PCN-700, and highlight the importance of energy level matching in the design of electrically conductive MOFs.",

author = "Sanggyu Chong and Jihan Kim",

note = "Publisher Copyright: {\textcopyright} 2019 The Royal Society of Chemistry.",

year = "2019",

doi = "10.1039/c9dt03865e",

language = "English",

volume = "49",

pages = "102--113",

journal = "Dalton Transactions",

issn = "1477-9226",

number = "1",

}

Chong, S 2019, 'Rational modifications of PCN-700 to induce electrical conductivity: A computational study', Dalton Transactions, vol. 49, no. 1, pp. 102-113. https://doi.org/10.1039/c9dt03865e

Rational modifications of PCN-700 to induce electrical conductivity: A computational study. / Chong, Sanggyu; Kim, Jihan.
In: Dalton Transactions, Vol. 49, No. 1, 2019, p. 102-113.

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

TY - JOUR

T1 - Rational modifications of PCN-700 to induce electrical conductivity

T2 - A computational study

AU - Chong, Sanggyu

AU - Kim, Jihan

N1 - Publisher Copyright:© 2019 The Royal Society of Chemistry.

PY - 2019

Y1 - 2019

N2 - Recent research has shown that electrical conductivity can be observed in metal-organic frameworks (MOFs), which leads to many new application fields for these nanoporous materials. With a limited number of electrically conductive MOFs developed thus far, effective design strategies to induce electrical conductivity in these materials must be actively explored. In this computational study, we show that rational modifications of a previously insulating MOF, PCN-700, can lead to newfound electrical conductivity. In order to secure through-bond charge transport (CT) pathways in the framework, we consider the possibility of introducing electroactive DHBQ linkers via sequential linker installation. Then, metal substitution of Zr4+ with Ce4+ and saturation of DHBQ linkers at remaining linker vacant sites are additionally considered for the optimal matching of energy levels along the proposed CT pathway. The resulting linker saturated Ce-PCN-700-DHBQ is predicted to show semiconducting behavior with a bandgap of 2.09 eV, which can be further reduced by controlling the chemical environment. These computational results show that rational modifications of the framework can lead to electrical conductivity in previously insulating PCN-700, and highlight the importance of energy level matching in the design of electrically conductive MOFs.

AB - Recent research has shown that electrical conductivity can be observed in metal-organic frameworks (MOFs), which leads to many new application fields for these nanoporous materials. With a limited number of electrically conductive MOFs developed thus far, effective design strategies to induce electrical conductivity in these materials must be actively explored. In this computational study, we show that rational modifications of a previously insulating MOF, PCN-700, can lead to newfound electrical conductivity. In order to secure through-bond charge transport (CT) pathways in the framework, we consider the possibility of introducing electroactive DHBQ linkers via sequential linker installation. Then, metal substitution of Zr4+ with Ce4+ and saturation of DHBQ linkers at remaining linker vacant sites are additionally considered for the optimal matching of energy levels along the proposed CT pathway. The resulting linker saturated Ce-PCN-700-DHBQ is predicted to show semiconducting behavior with a bandgap of 2.09 eV, which can be further reduced by controlling the chemical environment. These computational results show that rational modifications of the framework can lead to electrical conductivity in previously insulating PCN-700, and highlight the importance of energy level matching in the design of electrically conductive MOFs.

UR - http://www.scopus.com/inward/record.url?scp=85076819475&partnerID=8YFLogxK

U2 - 10.1039/c9dt03865e

DO - 10.1039/c9dt03865e

M3 - Article

C2 - 31793579

AN - SCOPUS:85076819475

SN - 1477-9226

VL - 49

SP - 102

EP - 113

JO - Dalton Transactions

JF - Dalton Transactions

IS - 1

ER -

Chong S, Kim J. Rational modifications of PCN-700 to induce electrical conductivity: A computational study. Dalton Transactions. 2019;49(1):102-113. doi: 10.1039/c9dt03865e