The Li intercalation potential of LiMPO4 and LiMSiO4 olivines with M=Fe, Mn, Co, Ni

2004/09/28 by Fei Zhou, Matteo Cococcioni, Kisuk Kang +1 · 430 citations
Chemistry · Engineering · Physics and Astronomy · #Advanced Battery Materials and Technologies #Advancements in Battery Materials #Chemistry #Extraction and Separation Processes #Inorganic chemistry #Intercalation (chemistry) #Manganese #Materials science #Metallurgy #cond-mat.mtrl-sci

paper · pdf · doi:10.1016/j.elecom.2004.09.007

published in Electrochemistry Communications 6(11), 1144-1148 (Elsevier BV) · 10 pages, 2 figures

openalex publication_date 2004/09/28 · arxiv created 2005/06/06 · arxiv updated 2015/11/17 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

The Li intercalation potential of LiMPO4 and LiMSiO4 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 LiFePO4, LiMnPO4 and LiCoOPO4 agree to within 0.1 V with experimental results. The LiNiPO4 potential is predicted to be above 5 V. The potentials of the silicate materials are all found to be rather high, but LiFeSiO4 and LiCoSiO4 have negligible volume change upon Li extraction.

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