ABSTRACT
The exhaustion of oil resources and other environmental problems have provoked tremendous interest in energy-storage systems for renewable energy [1]. The Li rechargeable battery is one of the most advanced energy-storage systems, due to its high-energy density. The LiCoO2-graphite-based system has served as the major power system of portable electric devices, such as mobile phones and laptop computers. With the high cost and the unreliable safety and stability of the current systems, these systems are also inadequate for electric vehicle and large-scale power-storage systems. In this regard, intensive research efforts have been focussed on developing alternative electrode materials with high stability, energy and power for these applications
CONTENTS
6.1 Introduction ................................................................................................223 6.2 Methodology .............................................................................................. 224
6.2.1 First-Principles Calculations ........................................................ 224 6.2.2 Application of First-Principles Calculations to Cathode
Design ..............................................................................................228 6.2.2.1 Lithium/Sodium Intercalation Voltage........................228 6.2.2.2 Li/Na Ion Diffusion ........................................................228
