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Article
Electronic and Bonding Properties of LiMn2O4 Spinel with Different Surface Orientations and Doping Elements and their Effects on Manganese Dissolution
Journal of The Electrochemical Society
  • Yoon Koo Lee
  • Jonghyun Park, Missouri University of Science and Technology
  • Wei Lu
Abstract
This paper investigates the effects of surface orientation and doping on the dissolution of Mn ions from LiMn2O4 structures using first principles calculations. Our aim is to understand why certain surface orientations and element dopings produce structures with lower Mn dissolution. By comparing the electronic properties and structures of systems with different surfaces and dopings, Mn dissolution mechanisms and their prevention can be better understood. Based on our calculations, Mn dissolution is strongly correlated with the electronic and bonding properties of the Mn-O bonds. Surface orientations with a larger number of Mn-O bonds and smaller bond length require more energy to break the Mn-O bonds. In addition, doping with certain elements changes the bonding state of Mn, which either prevents or aggravates Mn dissolution.
Department(s)
Mechanical and Aerospace Engineering
Research Center/Lab(s)
Center for High Performance Computing Research
International Standard Book Number (ISBN)
0013-4651
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2016 The Electrochemical Society, All rights reserved.
Publication Date
1-1-2016
Citation Information
Yoon Koo Lee, Jonghyun Park and Wei Lu. "Electronic and Bonding Properties of LiMn2O4 Spinel with Different Surface Orientations and Doping Elements and their Effects on Manganese Dissolution" Journal of The Electrochemical Society Vol. 163 Iss. 7 (2016) p. A1359 - A1368
Available at: http://works.bepress.com/jonghyun-park/6/