Dissecting the effects of water guest adsorption and framework breathing on the AlO4(OH)2 centres of metal–organic framework MIL-53 (Al) by solid state NMR and structural analysis
Literature Information
Alexander E. Khudozhitkov, Sergei S. Arzumanov, Alexander V. Toktarev, Svetlana V. Cherepanova, Anton A. Gabrienko, Daniil I. Kolokolov, Alexander G. Stepanov
The relationship between the adsorption of water on MIL-53 (Al) MOF, the structural phase of MIL-53 (Al), and the quadrupole coupling constant of 27Al framework aluminium atom (QCC) of the MOF AlO4(OH)2 centres (Al-sites) has been investigated by combining solid-state 27Al MAS NMR spectroscopy with XRD analysis and DFT calculations. It is established that 27Al QCC is primarily sensitive to water adsorption to the Al-sites and by a minor extent to the framework contraction/expansion interconversions. We thus conclude that the 27Al MAS NMR method is sensitive enough to differentiate the effects of pore contractions and water adsorption to Al-sites basing on the changes of the QCC value.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












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