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

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...

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Bibliographic Details
Published in:Energy & environmental science 2009-01, Vol.2 (6), p.589-609
Main Authors: Meng, Ying Shirley, Arroyo-de Dompablo, MElena
Format: Article
Language:English
Subjects:
Computation
Conversion
Electrode materials
Energy storage
Lithium-ion batteries
Optimization
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Summary: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.
ISSN:1754-5692
1754-5706
DOI:10.1039/B901825E