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Computational study of LiMn2O4 as cathode material in Li-ion battery

FU, kailin (2014) Computational study of LiMn2O4 as cathode material in Li-ion battery. Master's Thesis, University of Pittsburgh. (Unpublished)

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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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Item Type: University of Pittsburgh ETD
Status: Unpublished
CreatorsEmailPitt UsernameORCID
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee ChairWang, Guofengguw8@pitt.eduGUW8
Committee MemberLee, Jung-kunjul37@pitt.eduJUL37
Committee MemberMao, Scott X.sxm2@pitt.eduSXM2
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


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