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

Xu, Bo; Meng, Y. Shirley

doi:10.1016/j.jpowsour.2010.02.060

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

Journal Article · · Journal of Power Sources

DOI:https://doi.org/10.1016/j.jpowsour.2010.02.060· OSTI ID:1064704

Xu, Bo; Meng, Y. Shirley

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.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Northeastern Center for Chemical Energy Storage (NECCES)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: SC0001294

OSTI ID:: 1064704

Journal Information:: Journal of Power Sources, Vol. 195, 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; ISSN 0378-7753

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

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

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