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THE LITHIUM BATTERY
EXPLORER
A           Production
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
How do lithium-ion batteries work?


       Cathode




                               Anode
                 Electrolyte
During charging

                     V

        e-
        Li+                     Li
       Cathode




                               Anode
                 Electrolyte
During discharge


        Li                      e-
                                Li+
       Cathode




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

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The Lithium Battery Explorer Part 1 - Introduction to Lithium-ion Batteries

  • 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.