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


AYDINOL M. K. , Ceder G.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY, cilt.144, ss.3832-3835, 1997 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 144 Konu: 11
  • Basım Tarihi: 1997
  • Doi Numarası: 10.1149/1.1838099
  • Dergi Adı: JOURNAL OF THE ELECTROCHEMICAL SOCIETY
  • Sayfa Sayıları: ss.3832-3835

Özet

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.