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|Title:||Crystal habits of LiMn2O4 and their influence on the electrochemical performance||Authors:||Ragavendran, K.
Ravi Kumar, R.
Crystal shape algorithm
Density functional theory
|Issue Date:||25-Sep-2011||Citation:||Ragavendran, K., Chou, H.L., Lu, L., Lai, M.O., Hwang, B.J., Ravi Kumar, R., Gopukumar, S., Emmanuel, B., Vasudevan, D., Sherwood, D. (2011-09-25). Crystal habits of LiMn2O4 and their influence on the electrochemical performance. Materials Science and Engineering B: Solid-State Materials for Advanced Technology 176 (16) : 1257-1263. ScholarBank@NUS Repository. https://doi.org/10.1016/j.mseb.2011.07.005||Abstract:||Crystal habits of LiMn2O4 prepared through a sol-gel method using different starting materials (metal acetates and metal nitrates) are studied using a crystal shape algorithm. Density functional theory (DFT) as implemented in VASP is employed to study the thermodynamic stabilities and the electronic structure of the different hkl planes of LiMn2O 4, as identified by the crystal shape algorithm. The crystal habit of lithium manganate prepared through the metal acetate route, LiMn 2O4 (A), seems to possess a higher thermodynamic stability compared to the metal nitrate route viz. LiMn2O4 (N). Electrochemical cycling measurements show that the capacity retention in LiMn2O4 (A) is better than LiMn2O4 (N) at low (C/10) as well as at higher (5C) rates. © 2011 Elsevier B.V. All rights reserved.||Source Title:||Materials Science and Engineering B: Solid-State Materials for Advanced Technology||URI:||http://scholarbank.nus.edu.sg/handle/10635/84949||ISSN:||09215107||DOI:||10.1016/j.mseb.2011.07.005|
|Appears in Collections:||Staff Publications|
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