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Instruments / Technical Area	Publication Details	Published	Actions
I11-High Resolution Powder Diffraction	Exceptional adsorption and binding of sulfur dioxide in a robust zirconium-based metal–organic framework Joseph H. Carter , Xue Han , Florian Y. Moreau , Ivan Da Silva , Adam Nevin , Harry G. W. Godfrey , Chiu C. Tang , Sihai Yang , Martin Schroeder Journal Of The American Chemical Society DOI: 10.1021/jacs.8b08433 Diamond Proposal Number(s): [14341] Show Abstract ▼ Abstract: We report a record-high SO2 adsorption capacity of 12.3 mmol g–1 in a robust porous material, MFM-601, at 298 K and 1.0 bar. SO2 adsorption in MFM-601 is fully reversible and highly selective over CO2 and N2. The binding domains for adsorbed SO2 and CO2 molecules in MFM-601 have been determined by in situ synchrotron X-ray diffraction experiments, giving insights at the molecular level to the basis of the observed high selectivity.	Nov 2018
B22-Multimode InfraRed imaging And Microspectroscopy I11-High Resolution Powder Diffraction	Post-synthetic modulation of the charge distribution in a metal-organic framework for optimal binding of carbon dioxide and sulfur dioxide Lei Li , Ivan Da Silva , Daniil I. Kolokolov , Xue Han , Jiangnan Li , Gemma Smith , Yongqiang Cheng , Luke L. Daemen , Christopher G. Morris , Harry G. W. Godfrey , Nicholas Jacques , Xinran Zhang , Pascal Manuel , Mark D. Frogley , Claire A. Murray , Anibal J. Ramirez-cuesta , Gianfelice Cinque , Chiu C. Tang , Alexander G. Stepanov , Sihai Yang , Martin Schroder Chemical Science DOI: 10.1039/C8SC01959B Diamond Proposal Number(s): [14564, 15970] Open Access Show Abstract ▼ Abstract: Modulation of pore environment is an effective strategy to optimize guest binding in porous materials. We report the post-synthetic modification of the charge distribution in a charged metal-organic framework, MFM-305-CH3, [Al(OH)(L)]Cl, [(H2L)Cl = 3,5-dicarboxy-1-methylpyridinium chloride] and its effect on guest binding. MFM-305-CH3 shows a distribution of cationic (methylpyridinium) and anionic (chloride) centers and can be modified to release free pyridyl N-centres by thermal demethylation of the 1-methylpyridinium moiety to give the neutral isostructural MFM-305. This leads simultaneously to enhanced adsorption capacities and selectivities (two parameters that often change in opposite directions) for CO2 and SO2 in MFM-305. The host-guest binding has been comprehensively investigated by in situ synchrotron X-ray and neutron powder diffraction, inelastic neutron scattering, synchrotron infrared and 2H NMR spectroscopy and theoretical modelling to reveal the binding domains of CO2 and SO2 in these materials. CO2 and SO2 binding in MFM-305-CH3 is shown to occur via hydrogen bonding to the methyl and aromatic-CH groups, with a long range interaction to chloride for CO2. In MFM-305 the hydroxyl, pyridyl and aromatic C-H groups bind CO2 and SO2 more effectively via hydrogen bonds and dipole interactions. Post-synthetic modification via dealkylation of the as-synthesised metal-organic framework is a powerful route to the synthesis of materials incorporating active polar groups that cannot be prepared directly.	Oct 2018

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I11-High Resolution Powder Diffraction

Exceptional adsorption and binding of sulfur dioxide in a robust zirconium-based metal–organic framework

Joseph H. Carter , Xue Han , Florian Y. Moreau , Ivan Da Silva , Adam Nevin , Harry G. W. Godfrey , Chiu C. Tang , Sihai Yang , Martin Schroeder

Journal Of The American Chemical Society

DOI: 10.1021/jacs.8b08433

Diamond Proposal Number(s): [14341]

Show Abstract ▼

Nov 2018