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.
Bibliographical noteKAUST 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
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry