NMR Chemical Shift Prediction for Diamagnetic Li-Ion Solid-State Electrolytes

This research is focused on understanding the microscopic mechanisms of lithium ion dynamics in novel solid-state electrolyte materials, which have a wide array of potential applications ranging from electric vehicle batteries to grid storage of renewable energy. A major gap in the development of all-solid-state batteries, which will be safer and more energy-dense than state-of-the-art lithium ion batteries containing flammable liquid electrolytes, is a solid-state electrolyte with ion conductivity comparable to these liquid electrolytes. Improved solid-state electrolytes can be designed at the atomic level provided that a comprehensive understanding of the factors which affect the rate of ionic transport as a result of these chemical substitutions is achieved. This project aims to build on our recent experimental work concerning direct measurement of these ion dynamics by performing detailed computational calculations on the electronic environments experienced by the ions for a promising candidate solid-state electrolyte material.

Faculty Supervisor:

Gillian Goward

Student:

Partner:

Université de Bordeaux

Discipline:

Physics

Sector:

Green/Alternative Energy; Automotive; Sustainability & the Environment

University:

McMaster University

Program: