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Design of Addatives for use in Li-ion Batteries: A Density Functional Theory Approach

Inanlou, Samane | 2016

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 48361 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Gobal, Fereydoon
  7. Abstract:
  8. In Li batteries, lithium ions are exchanged between two electrodes, along with the accompaning electron transfer to maintain riability good ionic conductivities and electrolytes stability are achived through additives to the electrolyte. Such matrial should possess good anions acceptability. This work investigates the potential of aza-ethers in this regard. The softness criteris is basically employed. DFT calculation for selected molecules of different size, substituents and interacting atoms are used to correlate softness, electrophilicity, Fukui no, etc to the usefulness of the corresponding matrials
  9. Keywords:
  10. Lithium Batteries ; Electrolite ; Density Functional Theory (DFT) ; Aza-Ether

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