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.
Keywords
Energy storageComputationLithium (medication)Component (thermodynamics)Property (philosophy)Computer scienceMaterial DesignEnergy (signal processing)New energyNanotechnologyMaterials scienceProcess engineeringMechanical engineeringEngineeringAlgorithmPhysics
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Publication Info
- Year
- 2009
- Type
- article
- Volume
- 2
- Issue
- 6
- Pages
- 589-589
- Citations
- 522
- Access
- Closed
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Cite This
Ying Shirley Meng,
M. Elena Arroyo-de Dompablo
(2009).
First principles computational materials design for energy storage materials in lithium ion batteries.
Energy & Environmental Science
, 2
(6)
, 589-589.
https://doi.org/10.1039/b901825e
Identifiers
- DOI
- 10.1039/b901825e