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

DOI: 10.1039/C9TA12837A DOI Help

Authors: James King (Queen Mary University of London) , Linda Zhang (Max Planck Institute for Intelligent Systems) , Szymon Doszczeczko (Queen Mary University of London) , Olga Sambalova (Empa Materials Science and Technology) , Hui Luo (Queen Mary University of London; Imperial College London) , Fadli Rohman (Empa Materials Science and Technology) , Omotoyosi Phillips (University of Greenwich) , Andreas Borgschulte (Empa Materials Science and Technology) , Michael Hirscher (Max Planck Institute for Intelligent Systems) , Matthew Addicoat (Nottingham Trent University) , Petra Agota Szilagyi (Queen Mary University of London)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Journal Of Materials Chemistry A , VOL 51

State: Published (Approved)
Published: February 2020
Diamond Proposal Number(s): 20116

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.

Subject Areas: Materials, Chemistry

Diamond Offline Facilities: Electron Physical Sciences Imaging Centre (ePSIC)
Instruments: E02-JEM ARM 300CF