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Issue 6, 2009
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First principles computational materials design for energy storage materials in lithium ion batteries

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Abstract

First principles computation methods play an important role in developing and optimizing new energy storage and conversion materials. In this review, we present an overview of the computation approach aimed at designing better electrode materials for lithium ion batteries. Specifically, we show how each relevant property can be related to the structural component in the material and can be computed from first principles. By direct comparison with experimental observations, we hope to illustrate that first principles computation can help to accelerate the design and development of new energy storage materials.

Graphical abstract: First principles computational materials design for energy storage materials in lithium ion batteries

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Article information


Submitted
28 Jan 2009
Accepted
18 Mar 2009
First published
08 Apr 2009

Energy Environ. Sci., 2009,2, 589-609
Article type
Review Article

First principles computational materials design for energy storage materials in lithium ion batteries

Y. S. Meng and M. E. Arroyo-de Dompablo, Energy Environ. Sci., 2009, 2, 589
DOI: 10.1039/B901825E

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