Applications of pair distribution function analyses to the emerging field of non-ideal metal–organic framework materials

Abstract

Pair distribution function, PDF, analyses are emerging as a powerful tool to characterize non-ideal metal–organic framework (MOF) materials with compromised ordering.

Heterogenisation of polyoxometalates and other metal-based complexes in metal–organic frameworks: from synthesis to characterisation and applications in catalysis

“…209 Chapman and co-workers proposed an elegant approach, namely the differential PDF (d-PDF) method, 210 whereby the local structure of the guest, the host-guest interactions and the modification of the host structure are retrieved through the subtraction of the reference PDF of the guest-free host from that of the guest loaded host. PDF and d-PDF have been successfully used for characterising non ideal MOFs, 211 MOF materials functionalised with metal oxo-clusters 212,213 or the adsorption of small molecules. [214][215][216] Fig.…”

Comparison and evaluation of pair distribution functions, using a similarity measure based on cross-correlation functions

“…The analysis of the atomic pair distribution function (PDF) is the method of choice to investigate amorphous or nanocrystalline samples, as frequently found in nature (Poulain et al, 2019) and in novel, complex, engineered materials (Cliffe et al, 2010;Young & Goodwin, 2011;Zobel et al, 2015;Roeser et al, 2017;Usher et al, 2018;Billinge, 2019), e.g. metal-organic frameworks (Bennett & Cheetham, 2014;Mazaj et al, 2016;Castillo-Blas et al, 2020), glasses and pharmaceuticals (Moore et al, 2009;Nollenberger et al, 2009;Thakral et al, 2016;Shi et al, 2017).…”

Atomic resolution tracking of nerve-agent simulant decomposition and host metal–organic framework response in real space

“…PDF analysis uses all coherent scattering information (Bragg and diffuse) to obtain a fingerprint of real-space, atom-pair distances, regardless of the state of ordering [30][31][32] . The method is well established for assessing structural details of inorganic centers and defects in non-ideal MOFs 33 . It has previously been used to characterize local structuring and microporosity in amorphous and nanocrystalline MOFs 34,35 , nucleation of precursors during MOF synthesis, including the isoreticular UiO-66 36,37 , and the study of temperature-driven local distortions of Zr 6 O 8 clusters in related MOFs UiO-66 and NU-1000 38 .…”