Energetics and Kinetics of Li Intercalation in Irradiated Graphene Scaffolds

First - Principles Investigation of Li Intercalation Kinetics in Phospho - Olivines

This thesis focuses broadly on characterizing and understanding the Li intercalation mechanism in phospho-olivines, namely LiFePO 4 and Li(Fe,Mn)P0 4, using first-principles calculations. Currently Li-ion battery technology is critically relied upon for the operation of electrified vehicles, but further improvements mainly in cathode performance are required to ensure widespread adoption, which...

Epitaxial graphene on 6H-SiC and Li intercalation

Studies of Li intercalation of hydrogenated graphene on SiC(0001)

The effects of Li deposition on hydrogenated bilayer graphene on SiC(0001) samples, i.e. on quasi-freestanding bilayer graphene samples is studied using low energy electron microscopy, micro-low-energy electron diffraction and photoelectron spectroscopy. After deposition, some Li atoms form islands on the surface creating defects that are observed to disappear after annealing. Some other Li ato...

Li absorption and intercalation in single layer graphene and few layer graphene by first principles.

We present an exhaustive first-principles investigation of Li absorption and intercalation in single layer graphene and few layer graphene, as compared to bulk graphite. For single layer graphene, the cluster expansion method is used to systemically search for the lowest energy ionic configuration as a function of absorbed Li content. It is predicted that there exists no Li arrangement that sta...

Entropy of Li intercalation in LixCoO2

Yvan Reynier,1,2 Jason Graetz,1 Tabitha Swan-Wood,1 Peter Rez,3 Rachid Yazami,1,2 and Brent Fultz1 1California Institute of Technology, W. M. Keck Laboratory, Pasadena, California 91125, USA 2CNRS (UMR5631)-BP75 38402 St. Martin d’Heres, France 3Department of Physics and Astronomy, Arizona State University, Tempe, Arizona 85287, USA (Received 26 February 2004; revised manuscript received 2 July...