King, J., Zhang, L., Doszczeczko, S., Sambalova, O., Luo, H., Rohman, F., Phillips, O., Borgschulte, A., Hirscher, M., Addicoat, M. ORCID: 0000-0002-5406-7927 and Szilágyi, P., 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 | ||||||
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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 | ||||||
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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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