POWRE: Solid State NMR of Battery Materials and Ionic Conductors: Calculations and Experiments

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The aim of this project is for the P.I. to broaden her expertise to encompass a variety of theoreti-cal methods for studying local properties (e.g., atomic and electronic structure and ionic mobil-ity) in solids. The approach involves collaborations and extended visits to groups at the Univer-sity of Oxford and at the University Louis Pasteur in Strasbourg. The P.I. will conduct theoretical studies and develop collaborations to assist with interpreting and understanding experimental data. Theoretical studies are needed to understand experimental data and significantly enhance the information extracted from NMR experiments. Equally important is to ensure that questions posed and addressed by theoretical calculations are targeted at specific experimental observa-tions. The visits to France will also allow the P.I. to develop collaborations with battery groups, to ensure that the P.I. has access to the most technologically important cathode materials. In order to improve the data that can be acquired from these typically paramagnetic materials, the PI will acquire an extremely fast MAS probe; fast MAS should reduce the electronic-nuclear dipolar coupling allowing spectra from unenriched 7 Li materials to be obtained.%%% This is a research enhancement grant made under the Professional Opportunities for Women in Research and Education (POWRE) program. The project provides partial support for a sabbatical year which will allow the PI to understand how relevant theoretical methods work, the current approximations, and how the methods may be applied to her own research program. Three differ-ent POWRE activities will be carried out: 1. The PI will visit Dr. Mark Wilson and Prof. Paul Madden in the Department of Physical Chemistry at the University of Oxford, to work with them to model ionic transport and local structures in the PI's fluoride systems. 2. Semi-empirical cal-culations of 19 F chemical shifts for the PI's disordered fluorides and oxyfluorides will be per-formed, in collaboration with Dr. Francis Taulelle at the University Louis Pasteur. 3. The P.I. will develop collaborations with a theory group, in order to perform density functional theory calcu-lations, to rationalize the local electronic structures that have been proposed from NMR data of lithium-ion cathode materials. The project is co-supported by the Division of Materials Research, and the MPS OMA(Office of Multidisciplinary Activities). ***