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King, J, Zhang, L, Doszczeczko, S, Sambalova, O, Luo, H, Rohman, F, Phillips, O, Borgschulte, A, Hirscher, M, Addicoat, M 
ORCID: https://orcid.org/0000-0002-5406-7927 and Szilágyi, PÁ,
2020.
How to functionalise metal–organic frameworks to enable guest nanocluster embedment.
Journal of Materials Chemistry A, 8, pp. 4889-4897.
ISSN 2050-7488
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Abstract
We report on the development and verification of an enhanced computational model capable of robust predictions and yielding a single descriptor to the successful embedding of guest nanoclusters into the pores of functionalised metal-organic frameworks. Using the predictions of this model, we have been able to embed Pd nanoclusters in the pores of Br-UiO-66 and show that the embedding of Pd nanoclusters in both (OH)2-UiO-66 and (Cl)2-UiO-66 is not successful. Also, using various independent methods, we identified the strong host-guest interactions that anchor the guest nanoclusters inside the Br-UiO-66 framework which result in the surface modification of said nanoclusters. We demonstrated that the level of this surface modification is a direct function of the framework functional groups. This new approach for the rational design of nanocluster-metal-organic framework systems, and a demonstrated tool box for their characterisation, will promote the exploitation of surface modification of nanoclusters via their embedding into functionalised metal-organic framework pores.
| Item Type: | Journal article |
|---|---|
| Publication Title: | Journal of Materials Chemistry A |
| Creators: | King, J., Zhang, L., Doszczeczko, S., Sambalova, O., Luo, H., Rohman, F., Phillips, O., Borgschulte, A., Hirscher, M., Addicoat, M. and Szilágyi, P. |
| Publisher: | Royal Society of Chemistry |
| Date: | 2020 |
| Volume: | 8 |
| ISSN: | 2050-7488 |
| Identifiers: | Number Type 10.1039/c9ta12837a DOI 1296574 Other |
| Divisions: | Schools > School of Science and Technology |
| Record created by: | Linda Sullivan |
| Date Added: | 02 Apr 2020 08:32 |
| Last Modified: | 31 May 2021 15:06 |
| URI: | https://irep.ntu.ac.uk/id/eprint/39533 |
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