Paramagnetic NMR Method Development for a New Materials Age in Battery Research

Magnetic resonance spectroscopy leverages spinelectronic or nuclearto reveal information about a system otherwise inaccessible to bulk structural characterisation techniques.

As applied to device materials, magnetic resonance offers information about local chemical and magnetic structurese.g., in energy storage and generation, spintronics, and multiferroicstheir defects, degradation and failure mechanisms.

From a physics-based understanding of spin interactions, one can derive accurate pictures of chemical structure and directly connect it with material properties.

Almost all device materials rely on an intimate network of interacting electron and nuclear spins: redox reactions in battery materials, catalysts and photovoltaics; encoding of information in spintronics; and sensing of magnetic, electric and/or strain fields in multiferroics.

The unpaired (paramagnetic) electron spins in these systems, however, limit the application of traditional nuclear magnetic resonance (NMR) spectroscopic methods to study their structures.

Through understanding and careful control of the interactions between electron and nuclear spins and their influence on device properties, one can design, develop and optimise materials for device applications.

This project will develop novel experimental and theoretical methods in paramagnetic NMR to quantitatively assign spectra and extract a structural model, here, applied to lithium- and sodium-ion battery cathodes.

The work packages include: (1) design and implementation of state-of-the-art NMR techniques to probe local material structures; (2) development a revolutionary NMR Rietveld software for fitting and refining structural models against spectra; and (3) application of the methods developed in (1) and (2) to investigate an unseen system.

These projects will ultimately guide the future study of materials using paramagnetic NMR, with wide-ranging benefits for the physics, chemistry and materials science fields.