ZIF-8 gate tuning via terminal group modification: a computational study

Bin Zheng; Lian Li Wang; Lifei Du; Kuo-Wei Huang; Huiling Du

doi:10.1016/j.cplett.2016.06.069

ZIF-8 gate tuning via terminal group modification: a computational study

Bin Zheng, Lian Li Wang, Lifei Du, Kuo-Wei Huang, Huiling Du

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

9 Scopus citations

Abstract

Tuning the pore structure of zeolitic imidazolate frameworks (ZIFs) enables unique control of their material properties. In this work, we used computational methods to examine the gate structure of ZIF-8 tuned by substitution terminal groups. The substitution position and electron affinity of the added groups were shown to be key factors in gate size. Electrostatic interactions are responsible for the variation in gate opening. These results suggest that the post-modification of terminal group in ZIFs can be used to finely tune the pore gate, opening up new strategies in the design of ZIFs with desired properties.

Original language	English (US)
Pages (from-to)	270-275
Number of pages	6
Journal	Chemical Physics Letters
Volume	658
DOIs	https://doi.org/10.1016/j.cplett.2016.06.069
State	Published - Jun 24 2016

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: This work was supported by the Natural Science Foundation of China under grant 21503165, 51501146 and 51372197, the Key Innovation Team of Shaanxi Province (2014KCT-04), the Major International Joint Research Program of Shaanxi Province (2012KW-10).

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2016.06.069

https://repository.kaust.edu.sa/bitstream/10754/614816/1/1-s2.0-S000926141630464X-main.pdf

Cite this

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title = "ZIF-8 gate tuning via terminal group modification: a computational study",

abstract = "Tuning the pore structure of zeolitic imidazolate frameworks (ZIFs) enables unique control of their material properties. In this work, we used computational methods to examine the gate structure of ZIF-8 tuned by substitution terminal groups. The substitution position and electron affinity of the added groups were shown to be key factors in gate size. Electrostatic interactions are responsible for the variation in gate opening. These results suggest that the post-modification of terminal group in ZIFs can be used to finely tune the pore gate, opening up new strategies in the design of ZIFs with desired properties.",

author = "Bin Zheng and Wang, {Lian Li} and Lifei Du and Kuo-Wei Huang and Huiling Du",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: This work was supported by the Natural Science Foundation of China under grant 21503165, 51501146 and 51372197, the Key Innovation Team of Shaanxi Province (2014KCT-04), the Major International Joint Research Program of Shaanxi Province (2012KW-10).",

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doi = "10.1016/j.cplett.2016.06.069",

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AU - Zheng, Bin

AU - Wang, Lian Li

AU - Du, Lifei

AU - Huang, Kuo-Wei

AU - Du, Huiling

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: This work was supported by the Natural Science Foundation of China under grant 21503165, 51501146 and 51372197, the Key Innovation Team of Shaanxi Province (2014KCT-04), the Major International Joint Research Program of Shaanxi Province (2012KW-10).

PY - 2016/6/24

Y1 - 2016/6/24

N2 - Tuning the pore structure of zeolitic imidazolate frameworks (ZIFs) enables unique control of their material properties. In this work, we used computational methods to examine the gate structure of ZIF-8 tuned by substitution terminal groups. The substitution position and electron affinity of the added groups were shown to be key factors in gate size. Electrostatic interactions are responsible for the variation in gate opening. These results suggest that the post-modification of terminal group in ZIFs can be used to finely tune the pore gate, opening up new strategies in the design of ZIFs with desired properties.

AB - Tuning the pore structure of zeolitic imidazolate frameworks (ZIFs) enables unique control of their material properties. In this work, we used computational methods to examine the gate structure of ZIF-8 tuned by substitution terminal groups. The substitution position and electron affinity of the added groups were shown to be key factors in gate size. Electrostatic interactions are responsible for the variation in gate opening. These results suggest that the post-modification of terminal group in ZIFs can be used to finely tune the pore gate, opening up new strategies in the design of ZIFs with desired properties.

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EP - 275

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

ZIF-8 gate tuning via terminal group modification: a computational study

Abstract

Bibliographical note

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