Issue 3, 2012
From the journal:

Energy & Environmental Science

Revealing the coupled cation interactions behind the electrochemical profile of LixNi0.5Mn1.5O4

Eunseok Lee*a  and  Kristin A. Perssona  

* Corresponding authors

a Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA
E-mail: eunseoklee@lbl.gov

Abstract

We present first-principles energy calculations and a cluster expansion model of the ionic ordering in LixNi0.5Mn1.5O4 (0 ≤ x ≤ 1), one of the proposed high-energy density next-generation Li-ion cathode materials. The developed model predicts an intricate relationship between the preferred Li-vacancy ordering and the Ni/Mn configuration, which explains the difference in intermediate ground states between ordered (P4332) and disordered (Fd[3 with combining macron]m) Ni/Mn configuration. The phase sequence as a function of lithiation as well as the voltage profile are well matched with experimental results. Understanding of the inherent chemical interactions and their impact on the performance of an energy storage material is essential when designing and optimizing Li-ion electrode materials.

Graphical abstract: Revealing the coupled cation interactions behind the electrochemical profile of LixNi0.5Mn1.5O4

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Article information

DOI
https://doi.org/10.1039/C2EE03068C
Article type
Communication
Submitted
04 Nov 2011
Accepted
06 Jan 2012
First published
09 Jan 2012

Energy Environ. Sci., 2012,5, 6047-6051

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Revealing the coupled cation interactions behind the electrochemical profile of LixNi0.5Mn1.5O4

E. Lee and K. A. Persson, Energy Environ. Sci., 2012, 5, 6047 DOI: 10.1039/C2EE03068C

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