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PhD Defense: Charity-Grace Chaney


Physics : 401

Date & Time

June 27, 2022, 10:00 am12:00 pm


ADVISORS: Dr. Can Ataca

TITLE: Simulating Li-ion Batteries and Beyond: Developing Electrode Materials for Next-Generation Batteries

ABSTRACT: In order to curve the environmental impact of fossil fuels, many countries have turned to ``cleaner" energy sources and storage devices. One hope is that next-generation batteries may completely revolutionize energy storage. For instance, much research has been done concerning replacing the internal-combustion engine of automobiles with electric powertrains. However, it is essential that these batteries not just be energy and power dense, but also sustainable. This means that next-generation battery materials must be acquired through (relatively) environmentally friendly and humane means. Towards this goal, there are two main options: select battery materials that can be responsibly obtained, or design batteries to not contain those unsustainable materials. With careful research, computational researchers can test which materials and designs theoretically work to save manufactures time and money, and to help explain their experimental results.

To guide experimentalists, theorists run quantum mechanical simulations to test the stability, electronic structures, and diffusion on such candidate materials. One of the most popular methods is density functional theory (DFT), an approximate method that is usually accurate and computationally efficient. For more exact answers, one can use more advanced methods such as quantum monte carlo (QMC). In this work, we explain our work using DFT to study anode materials for various ion batteries. In particular, we studied ion absorption and diffusion on 2D regular and Janus transition metal dichalcogenides as well as on MXenes. We are also studying the discharge products of a novel battery design, the Li-air battery.