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Instruments / Technical Area	Publication Details	Published
B22-Multimode InfraRed imaging And Microspectroscopy	A multimodal study on the unique sensing behavior of a guest@metal-organic framework material for the detection of volatile acetone Annika F. Moeslein , Mario Gutierrez , Kirill Titov , Lorenzo Donà , Bartolomeo Civalleri , Mark D. Frogley , Gianfelice Cinque , Svemir Rudic , Jin-Chong Tan Advanced Materials Interfaces 112 DOI: 10.1002/admi.202201401 Diamond Proposal Number(s): [14902, 25407] Open Access Show Abstract ▼ Abstract: Owing to their unique functionalities and tailorable properties that are unattainable in conventional materials, metal-organic frameworks (MOFs) have emerged as candidate materials for next-generation chemical sensors and optoelectronics. For instance, the ZnQ@OX-1 composite material, comprising a light-emitting guest encapsulated in the pores of the OX-1 framework, affords excellent sensing performance: a visible color change upon exposure to volatile acetone. In this work, a multimodal study on the exceptional vapochromism of this composite material using high-resolution spectroscopy techniques based on inelastic neutron scattering and synchrotron radiation is presented, supported by density functional theory calculations. While FTIR spectroscopy in the far-IR and mid-IR regions reveals the underlying interactions between ZnQ, OX-1, and acetone, the limit of detection at 50 ppm is determined through in situ gas dosing experiments using fluorescence spectroscopy. In addition, in situ gas dosing on the single crystal level is achieved with near-field infrared nanospectroscopy.	Dec 2022
	Direct visualization of supramolecular binding and separation of light hydrocarbons in MFM-300(In) Lixia Guo , Mathew Savage , Joe H. Carter , Xue Han , Ivan Da Silva , Pascal Manuel , Svemir Rudic , Chiu C. Tang , Sihai Yang , Martin Schroeder Chemistry Of Materials DOI: 10.1021/acs.chemmater.2c01097 Open Access Show Abstract ▼ Abstract: The purification of light olefins is one of the most important chemical separations globally and consumes large amounts of energy. Porous materials have the capability to improve the efficiency of this process by acting as solid, regenerable adsorbents. However, to develop translational systems, the underlying mechanisms of adsorption in porous materials must be fully understood. Herein, we report the adsorption and dynamic separation of C2 and C3 hydrocarbons in the metal–organic framework MFM-300(In), which exhibits excellent performance in the separation of mixtures of ethane/ethylene and propyne/propylene. Unusually selective adsorption of ethane over ethylene at low pressure is observed, resulting in selective retention of ethane from a mixture of ethylene/ethane, thus demonstrating its potential for a one-step purification of ethylene (purity > 99.9%). In situ neutron powder diffraction and inelastic neutron scattering reveal the preferred adsorption domains and host–guest binding dynamics of adsorption of C2 and C3 hydrocarbons in MFM-300(In).	Jun 2022
B18-Core EXAFS B22-Multimode InfraRed imaging And Microspectroscopy	Direct observation of ammonia storage in UIO-66 incorporating Cu(II) binding sites Yujie Ma , Wanpeng Lu , Xue Han , Yinlin Chen , Ivan Da Silva , Daniel Lee , Alena M. Sheveleva , Zi Wang , Jiangnan Li , Weiyao Li , Mengtian Fan , Shaojun Xu , Floriana Tuna , Eric J. L. Mcinnes , Yongqiang Cheng , Svemir Rudic , Pascal Manuel , Mark D. Frogley , Anibal J. Ramirez-Cuesta , Martin Schroeder , Sihai Yang Journal Of The American Chemical Society DOI: 10.1021/jacs.2c00952 Diamond Proposal Number(s): [19850] Open Access Show Abstract ▼ Abstract: The presence of active sites in metal–organic framework (MOF) materials can control and affect their performance significantly in adsorption and catalysis. However, revealing the interactions between the substrate and active sites in MOFs at atomic precision remains a challenging task. Here, we report the direct observation of binding of NH3 in a series of UiO-66 materials containing atomically dispersed defects and open Cu(I) and Cu(II) sites. While all MOFs in this series exhibit similar surface areas (1111–1135 m2 g–1), decoration of the −OH site in UiO-66-defect with Cu(II) results in a 43% enhancement of the isothermal uptake of NH3 at 273 K and 1.0 bar from 11.8 in UiO-66-defect to 16.9 mmol g–1 in UiO-66-CuII. A 100% enhancement of dynamic adsorption of NH3 at a concentration level of 630 ppm from 2.07 mmol g–1 in UiO-66-defect to 4.15 mmol g–1 in UiO-66-CuII at 298 K is observed. In situ neutron powder diffraction, inelastic neutron scattering, and electron paramagnetic resonance, solid-state nuclear magnetic resonance, and infrared spectroscopies, coupled with modeling reveal that the enhanced NH3 uptake in UiO-66-CuII originates from a {Cu(II)···NH3} interaction, with a reversible change in geometry at Cu(II) from near-linear to trigonal coordination. This work represents the first example of structural elucidation of NH3 binding in MOFs containing open metal sites and will inform the design of new efficient MOF sorbents by targeted control of active sites for NH3 capture and storage.	May 2022

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