Lithium-ion batteries are rechargeable batteries with high energy density, widely used in portable electronics and increasingly in large-scale applications like hybrid electric vehicles. They work through the movement of lithium ions between the anode and cathode during charging and discharging, and key properties include voltage, capacity, energy density, and safety. The Lithium Battery Explorer is a custom search tool for finding information on lithium-ion electrode materials and their properties for battery research.

1. THE LITHIUM BATTERY
EXPLORER
A Production

2. What are Li-ion batteries?
¨ A type of rechargeable
battery
¨ One of the most popular types
for portable consumer
electronics
¨ One of the highest energy
densities
¨ Increasingly being considered
for large scale applications
such as hybrid electric vehicles

3. How do lithium-ion batteries work?
Cathode
Anode
Electrolyte

4. During charging
V
e-
Li+ Li
Cathode
Anode
Electrolyte

5. During discharge
Li e-
Li+
Cathode
Anode
Electrolyte

6. What are the most relevant properties for a
Li-ion battery electrode?

7. Voltage
Voltage is a measure
of the difference in
free energy of Li
Cathode
between the anode
Anode
and cathode.
anode cathode
µ Li − µ Li
V=
NFe
Electrolyte stability ~ 5V

8. Capacity
Li Li
Capacity is a measure
Li Li
of how many Li you
Cathode
Anode
Li Li can pack in an
Li Li
electrode per unit
weight or volume of
Li Li
material.
Li Li
Electrolyte

9. Other properties of interest
Energy density Volume Critical oxygen
and Specific change upon Stability chemical
energy delithiation potential
How much energy
Correlated with
is in the material
safety of a
per unit volume /
material.
weight?
Large volume Unstable materials
changes may lead may be difficult or
to structural impossible to
instability. synthesize Cathodes that
evolve oxygen at
Given by voltage x high oxygen
capacity. chemical potentials
are potentially
unsafe.

10. Types of Electrodes
Intercalation Conversion
electrodes electrodes
Most common Less common
Electrode undergoes a chemical
Electrode is essentially a host
reaction where its structure is created
structure that can contain Li
and destroyed during operation
Examples: LiCoO2, LiFePO4, graphite Examples: FeF3, Li2O2

11. What is the Lithium Battery Explorer?
Customized search tool for Li-ion electrode materials
• Information about existing materials
• Discover new materials
Search using relevant battery properties
• Voltage
• Capacity
• Energy density
• Specific energy
• and many others …
Display information useful to battery researchers
• Voltage profile
• Safety (O2 evolution)
• Li+ diffusivity using empirical bond valence potentials

12. Credits
Video by Shyue Ping Ong
References
Review G. Ceder, G. Hautier, A. Jain, S. P. Ong. Recharging lithium battery
research with first-principles methods. MRS Bulletin, 2011, 36, 185–
191.
Computational G. Hautier, A. Jain, S. P. Ong, B. Kang, C. Moore, R. Doe, and G.
Electrode Ceder. Phosphates as Lithium-Ion Battery Cathodes: An Evaluation
Assessment Based on High-Throughput ab Initio Calculations. Chemistry of
Materials, 2011, 23(15), 3495-3508.
Predicting S. P. Ong, A. Jain, G. Hautier, B. Kang, & G. Ceder. Thermal stabilities
Battery Safety of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using
first principles calculations. Electrochemistry Communications, 2010,
12(3), 427–430.