First principles computational materials design for energy storage materials in lithium ion batteries
- 8 April 2009
- journal article
- review article
- Published by Royal Society of Chemistry (RSC) in Energy & Environmental Science
- Vol. 2 (6), 589-609
- https://doi.org/10.1039/b901825e
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
This publication has 196 references indexed in Scilit:
- Electronic Structures of LixV2O5 (x=0.5 and 1): A Theoretical StudyChemphyschem, 2008
- Mixed‐Valence Li/Fe‐Based Metal–Organic Frameworks with Both Reversible Redox and Sorption PropertiesAngewandte Chemie-International Edition, 2007
- Strain Accommodation during Phase Transformations in Olivine‐Based Cathodes as a Materials Selection Criterion for High‐Power Rechargeable BatteriesAdvanced Functional Materials, 2007
- Lithium Manganese Oxides with Spinel Structure and Their Cathode Properties for Lithium Ion BatteryElectrochemistry, 2005
- Hybrid Organic–Inorganic Frameworks: Routes for Computational Design and Structure PredictionAngewandte Chemie-International Edition, 2004
- Fully Reversible Homogeneous and Heterogeneous Li Storage in RuO2 with High CapacityAdvanced Functional Materials, 2003
- A Synopsis of recent attempts toward construction of rechargeable batteries utilizing conducting polymer cathodes and anodesPolymers for Advanced Technologies, 2002
- Computer Modeling Study of the Lithium Ion Distribution in Quaternary Li–Mn–Fe–O SpinelsJournal of Solid State Chemistry, 2000
- De Novo Prediction of Inorganic Structures Developed through Automated Assembly of Secondary Building Units (AASBU Method)Angewandte Chemie-International Edition, 2000
- Transactions and CommunicationsJournal of the Society of Chemical Industry, 1944