Investigation of the Linker Swing Motion in the Zeolitic Imidazolate Framework ZIF-90
Type
ArticleKAUST Department
Advanced Membranes and Porous Materials Research CenterBiological and Environmental Sciences and Engineering (BESE) Division
KAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division
Date
2018-03-13Online Publication Date
2018-03-13Print Publication Date
2018-04-05Permanent link to this record
http://hdl.handle.net/10754/627366
Metadata
Show full item recordAbstract
The linker swing motion in the zeolitic imidazolate framework ZIF-90 is investigated by density functional theory (DFT) calculation, molecular dynamics (MD) and grand-canonical Monte Carlo (GCMC) simulations. The relation between the terminal aldehyde group rotation and the linker swing motion is revealed. The extremely high activation energy of the linker swing motion in ZIF-90 can be attributed to the asymmetric geometry and electron distribution of aldehyde groups. The change in the gate structure resulting from the linker rotation is used to understand the guest adsorption in ZIF-90. This study shows that it is possible to tune the linker swing motion and then the properties of ZIF-90 by manipulating the terminal group rotation. The results highlight the importance of considering the internal freedom effects to correctly describe the linker swing motion and the flexibility of metal-organic frameworks (MOFs).Citation
Zheng B, Fu F, Wang LL, Yang L, Zhu Y, et al. (2018) Investigation of the Linker Swing Motion in the Zeolitic Imidazolate Framework ZIF-90. The Journal of Physical Chemistry C. Available: http://dx.doi.org/10.1021/acs.jpcc.8b00018.Sponsors
This work was supported by the Natural Science Foundation of China under grant 21503165, Shaanxi Province 100 plan, and the Key Innovation Team of Shaanxi Province (2014KCT-04).Publisher
American Chemical Society (ACS)Additional Links
https://pubs.acs.org/doi/10.1021/acs.jpcc.8b00018ae974a485f413a2113503eed53cd6c53
10.1021/acs.jpcc.8b00018