FU, kailin
(2014)
Computational study of LiMn2O4 as cathode material in Li-ion battery.
Master's Thesis, University of Pittsburgh.
(Unpublished)
Abstract
Density functional theory (DFT) in spin polarized generalized gradient approximation with Hubbard U correction (GGA+U) was used to investigate the structural changes and voltages of LiMn2O4 cubic spinel during the electrochemical process in Li-ion battery. Jahn-Teller distortion and electrons transfer between Mn atoms and O atoms were observed by analysis the charge density. Effect of the reduction of Li content on distribution of Mn3+ and Mn4+ was also discussed. The low-index surface facets (100) and (111) extracted from the optimized bulk LiMn2O4 were calculated to study their structures and stability. Two possible terminations and some reconstructions of each surface were inspected. A specific reconstruction that would create a partial inverse spinel arrangement was applied on (111) surface and resulted in the most stable facet among the investigated facets. Furthermore, the negative charged vacancy formation energy indicated lithium extracted as a form of Li+ ions, rendered the electron left in the bulk to drift through external circuit.
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Details
| Item Type: |
University of Pittsburgh ETD
|
| Status: |
Unpublished |
| Creators/Authors: |
|
| ETD Committee: |
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| Date: |
16 June 2014 |
| Date Type: |
Publication |
| Defense Date: |
28 March 2014 |
| Approval Date: |
16 June 2014 |
| Submission Date: |
3 April 2014 |
| Access Restriction: |
5 year -- Restrict access to University of Pittsburgh for a period of 5 years. |
| Number of Pages: |
48 |
| Institution: |
University of Pittsburgh |
| Schools and Programs: |
Swanson School of Engineering > Materials Science and Engineering |
| Degree: |
MS - Master of Science |
| Thesis Type: |
Master's Thesis |
| Refereed: |
Yes |
| Uncontrolled Keywords: |
DFT, GGA+U, Li-ion battery, LiMn2O4, surface energy, lattice parameter |
| Date Deposited: |
16 Jun 2014 18:13 |
| Last Modified: |
16 Jun 2019 05:15 |
| URI: |
http://d-scholarship.pitt.edu/id/eprint/20920 |
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