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EXONMR Report Summary

Project ID: 614290
Funded under: FP7-IDEAS-ERC
Country: United Kingdom

Mid-Term Report Summary - EXONMR (Exploiting 17O NMR Spectroscopy: Atomic-Scale Structure, Disorder and Dynamics in Solids)

The fundamental importance of oxide-based systems in technology, energy materials, geochemistry and catalysis, and the presence of oxygen in many biomaterials, should have resulted in oxygen nuclear magnetic resonance (NMR) spectroscopy emerging as a vital tool for materials characterization. NMR provides an element-specific and atomic-scale probe of the local environment and so is a potentially powerful probe of the local structure, disorder and dynamics in solids. However, despite the almost ubiquitous presence of oxygen in inorganic solids, oxygen NMR studies have been relatively scarce in comparison to more commonly-studied nuclei, owing primarily to the low natural abundance of the only NMR-active isotope, 17O (0.037%). While enrichment of materials with the isotope is possible, this can be very costly and restricts the synthetic procedures used. Furthermore, the presence of anisotropic quadrupolar broadening has also hindered the extraction of accurate structural information. Hence, the development and application of 17O NMR requires a combination of costly isotopic enrichment and complex high resolution experiments which, to date, remain largely unoptimized for this nucleus.

Although a range of approaches can be utilised to improve the resolution and sensitivity of solid-state NMR spectra, spectral interpretation and assignment remain a major challenge. One approach to solve this is the calculation of NMR parameters from first principles (often using density functional theory (DFT)). The use of such calculations to help interpret, assign and predict solid-state NMR spectra has been revitalised in recent years by the introduction of codes that exploit the translational symmetry of solids. In general, such calculations have been shown to provide an extremely important means of supporting experiment, initially in ordered crystalline systems, and in recent years, for more complex materials where structural models are not available or are incomplete. The combined approach of experiment and computation significantly increases the quality and quantity of information available, and will offer great potential in 17O NMR.

In this project we aim to exploit the largely untapped potential of 17O spectroscopy. This wide-ranging programme will involve (i) the exploration of novel synthetic approaches for cost-efficient isotopic enrichment, (ii) the development of new solid-state NMR methodology to improve the sensitivity of NMR experiments, (iii) the development (and subsequent application) of state-of-the-art first-principles calculations of NMR parameters and (iv) the application of these methods to areas of interest in solid-state chemistry, materials, science and geochemistry. Applications include the study of the hydration of the high-pressure silicate minerals that are found at depths of 400 km in the Earth’s mantle, understanding local structure and disorder in ceramic materials of potential interest for the encapsulation of radioactive waste, and characterising the structure and the study of host-guest interactions in microporous solids with uses in catalysis, drug delivery and gas storage.

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United Kingdom
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