Thermal stabilities of delithiated olivine MPO4 (M = Fe, Mn) cathodes investigated using first principles calculations

By Shyue Ping Ong, A. Jain, Geoffroy Hautier, Byoungwoo Kang, Gerbrand Ceder. 2010

270 citations recorded by the source corpus.

We present an analysis of the thermal reduction of delithiated LiMnPO4 and LiFePO4 based on the quarternary phase diagrams as calculated from first principles. Our results confirm the recent experimental findings that MnPO4 decomposes at a much lower temperature than FePO4, thereby potentially posing larger safety issues for LiMnPO4 cathodes. We find that while substantial oxygen is released as MnPO4 reduces to Mn2P2O7, the mixed valence phases that form in the decomposition process of FePO4 limit the amount of oxygen evolved.

Subfields: Automotive Engineering, Electrical and Electronic Engineering

View Paper: https://www.semanticscholar.org/paper/93cf98d48c3f5f93e9e7ef473391822e13871dd0

How researchers see this paper

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In Automotive Engineering

1. Gerbrand Ceder
2. Anubhav Jain
3. Geoffroy Hautier
4. Shyue Ping Ong
5. Da Deng

In Electrical and Electronic Engineering

1. Gerbrand Ceder
2. Anubhav Jain
3. Geoffroy Hautier
4. Shyue Ping Ong
5. C. Moore
6. Yifei Mo
7. D. Seo
8. Kristin A. Persson

Citations in the corpus

• Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability (2012, background): “The Li-Fe-P-O phase diagram presented in Ong et al.10 for instance shows very good agreement with experimental phase stability.”