THE LI INTERCALATION POTENTIAL OF LIMPO4 AND LIMSIO4 OLIVINES WITH M = FE, MN, CO, NI

By F. Zhou, M. Cococcioni, K. Kang, Gerbrand Ceder. 2004

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Abstract The Li intercalation potential of LiMPO 4 and LiMSiO 4 compounds with M = Fe, Mn, Co and Ni is computed with the GGA +  U method. It is found that this approach is considerably more accurate than standard LDA or GGA methods. The calculated potentials for LiFePO 4 , LiMnPO 4 and LiCoPO 4 agree to within 0.1 V with experimental results. The LiNiPO 4 potential is predicted to be above 5 V. The potentials of the silicate materials are all found to be rather high, but LiFeSiO 4 and LiCoSiO 4 have negligible volume change upon Li extraction.

Subfields: Electrical and Electronic Engineering, Mechanical Engineering

View Paper: https://www.semanticscholar.org/paper/c343c331fe4b62cedf603284e0e68d69d65f9b50