First-principles prediction of insertion potentials in Li-Mn oxides for secondary Li batteries

Date

1997-11-01

Author

Aydınol, Mehmet Kadri

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First-principles methods have started to be widely used in materials science for the prediction of propel-ties of metals, alloys, and compounds. In this study, we demonstrate how first-principles methods can be used to predict the average open-circuit voltage that can be obtained from a lithium battery with spinel or layered manganese oxides used as the cathode. For this purpose we combine a basic thermodynamical model with the ab initio pseudopotential method. The good agreement between the computed and experimental average output potentials suggests that first-principles methods can be an important tool to design novel battery materials.

Subject Keywords

Renewable Energy, Sustainability and the Environment, Electrochemistry, Materials Chemistry, Electronic, Optical and Magnetic Materials, Surfaces, Coatings and Films, Condensed Matter Physics

URI

https://hdl.handle.net/11511/34875

Journal

JOURNAL OF THE ELECTROCHEMICAL SOCIETY

DOI

https://doi.org/10.1149/1.1838099

Collections

Department of Metallurgical and Materials Engineering, Article

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Citation Formats

M. K. Aydınol, “First-principles prediction of insertion potentials in Li-Mn oxides for secondary Li batteries,” JOURNAL OF THE ELECTROCHEMICAL SOCIETY, pp. 3832–3835, 1997, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/34875.