THE SCHOOL OF MATERIALS SCIENCE AND ENGINEERING

GEORGIA INSTITUTE OF TECHNOLOGY

Under the provisions of the regulations for the degree

DOCTOR OF PHILOSOPHY

on Wednesday, July 6, 2016

10:00 AM
in MRDC 3515

will be held the

DISSERTATION PROPOSAL DEFENSE

for

Parveen Sood

"A First Principles study of functionalized fullerene based materials for Li ion battery applications”

Committee Members:

Prof. Seung Soon Jang, Advisor, MSE

Prof. Paul Russo, MSE

Prof. Faisal M. Alamgir, MSE

Prof. Matthew T. McDowell, MSE/ME

Prof. Seung Woo Lee, ME

Abstract:

Fullerene based materials are a relatively recent discovery and have novel electronic and structural properties along with high stability. They are also amenable to tailoring to specific needs owing to the presence of carbon-carbon bonds, which are known to have a rich chemistry, and the possibility of on-cage and endohedral doping. Fullerene materials are being actively explored for functionalization and doping with various functional groups and elements respectively.  The synthesis of newly functionalized, fullerene based materials is being continuously reported in literature. In this work, the stability, thermodynamic, electrochemical and kinetic aspects of fullerene based materials, as they relate to their possible applications in batteries, will be investigated. The focus of this work is to explore fullerene based materials and their derivatives using ab-initio density functional theory (DFT) and atomistic molecular dynamics (MD) methodology. It is anticipated that this approach will help in better understanding and improving the material selection and design process for electrodes in lithium ion batteries.