Lithium diffusion study in Li 2 MnO 3 and Li 1.17 Ni 0.17 Mn 0.67 O 2 : a combined experimental and computational approach
A theoretical and experimental diffusivity study of Li MnO and Li Ni Mn O has been carried out to investigate the effect of Mn, Ni and surrounding atoms on Li diffusion and to understand how the Li diffusion trajectory changes with different charge spheres. It is observed that due to the presence of...
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Published in | Physical chemistry chemical physics : PCCP Vol. 19; no. 47; pp. 31724 - 31730 |
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Main Authors | , , , |
Format | Journal Article |
Language | English |
Published |
England
06.12.2017
|
Online Access | Get full text |
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Summary: | A theoretical and experimental diffusivity study of Li
MnO
and Li
Ni
Mn
O
has been carried out to investigate the effect of Mn, Ni and surrounding atoms on Li
diffusion and to understand how the Li
diffusion trajectory changes with different charge spheres. It is observed that due to the presence of Ni in Li
Ni
Mn
O
, the activation energy reduces in all the possible diffusion paths, which helps in faster Li
diffusion. This study brings a new physical insight into Li
diffusion based on elliptical and straight diffusion trajectories. In Li
Ni
Mn
O
, the Li
diffusion mechanism in different paths based on 2b, 2c and 4h Wyckoff sites of Li has been discussed. Experimentally, the galvanostatic intermittent titration technique is adopted to identify the diffusion coefficient of Li
. The diffusion coefficient of both the compounds varies in different voltage ranges. For L
MnO
, diffusion varies from 10
to 10
cm
s
, whereas for Li
Ni
Mn
O
, diffusion varies from 10
to 10
cm
s
in the voltage range of 3.7-4.7 V. |
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ISSN: | 1463-9076 1463-9084 |
DOI: | 10.1039/C7CP06458F |