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Title: Factors affecting Li mobility in spinel LiMn2O4—A first-principles study by GGA and GGA+U methods

Abstract

The structural changes and voltages of LiMn{sub 2}O{sub 4} spinel as a function of lithium content were investigated with density functional theory (DFT) in the generalized gradient approximation (GGA) and in the GGA with Hubbard U correction (GGA+U). The GGA+U approximation can distinguish the charge separation between Mn{sup 3+} and Mn{sup 4+}, which GGA fails to capture. Therefore with this method the effects of local environments on Li diffusion activation energy barriers in the Li-rich phase could be systematically investigated. Our results showed that the different valences states of Mn ions and their arrangement surrounding the lithium ions have a profound effect on the activation barrier of lithium diffusion in the spinel structure.

Authors:
;
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Northeastern Center for Chemical Energy Storage (NECCES)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1064704
DOE Contract Number:  
SC0001294
Resource Type:
Journal Article
Journal Name:
Journal of Power Sources
Additional Journal Information:
Journal Volume: 195; Journal Issue: 15; Related Information: NECCES partners with Stony Brook University (lead); Argonne National Laboratory; Binghamton University; Brookhaven National University; University of California, San Diego; University of Cambridge, UK; Lawrence Berkeley National Laboratory; Massachusetts Institute of Technology; University of Michigan; Rutgers University; Journal ID: ISSN 0378-7753
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; energy storage (including batteries and capacitors), defects, charge transport, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Xu, Bo, and Meng, Y. Shirley. Factors affecting Li mobility in spinel LiMn2O4—A first-principles study by GGA and GGA+U methods. United States: N. p., Web. doi:10.1016/j.jpowsour.2010.02.060.
Xu, Bo, & Meng, Y. Shirley. Factors affecting Li mobility in spinel LiMn2O4—A first-principles study by GGA and GGA+U methods. United States. https://doi.org/10.1016/j.jpowsour.2010.02.060
Xu, Bo, and Meng, Y. Shirley. . "Factors affecting Li mobility in spinel LiMn2O4—A first-principles study by GGA and GGA+U methods". United States. https://doi.org/10.1016/j.jpowsour.2010.02.060.
@article{osti_1064704,
title = {Factors affecting Li mobility in spinel LiMn2O4—A first-principles study by GGA and GGA+U methods},
author = {Xu, Bo and Meng, Y. Shirley},
abstractNote = {The structural changes and voltages of LiMn{sub 2}O{sub 4} spinel as a function of lithium content were investigated with density functional theory (DFT) in the generalized gradient approximation (GGA) and in the GGA with Hubbard U correction (GGA+U). The GGA+U approximation can distinguish the charge separation between Mn{sup 3+} and Mn{sup 4+}, which GGA fails to capture. Therefore with this method the effects of local environments on Li diffusion activation energy barriers in the Li-rich phase could be systematically investigated. Our results showed that the different valences states of Mn ions and their arrangement surrounding the lithium ions have a profound effect on the activation barrier of lithium diffusion in the spinel structure.},
doi = {10.1016/j.jpowsour.2010.02.060},
url = {https://www.osti.gov/biblio/1064704}, journal = {Journal of Power Sources},
issn = {0378-7753},
number = 15,
volume = 195,
place = {United States},
year = {},
month = {}
}

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