期刊
ENERGY & ENVIRONMENTAL SCIENCE
卷 2, 期 6, 页码 589-609出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b901825e
关键词
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资金
- Spanish Ministry of Science [MAT2007-62929, CSD200700045]
- Universidad Comlutense de Madrid [PR34/07-1854, PR01/07-14911]
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.
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