How to functionalise metal–organic frameworks to enable guest nanocluster embedment

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

[img] Text
1296574_Addicoat.pdf - Post-print
Full-text access embargoed until 17 February 2021.

Download (649kB)

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:
NumberType
10.1039/c9ta12837aDOI
1296574Other
Divisions: Schools > School of Science and Technology
Depositing User: Linda Sullivan
Date Added: 02 Apr 2020 08:32
Last Modified: 02 Apr 2020 08:32
URI: http://irep.ntu.ac.uk/id/eprint/39533

Actions (login required)

Edit View Edit View

Views

Views per month over past year

Downloads

Downloads per month over past year