First-principles study of the structural stability and electrochemical properties of Na2MSiO4 (M = Mn, Fe, Co and Ni) polymorphs

5 years ago

First-principles study of the structural stability and electrochemical properties of Na2MSiO4 (M = Mn, Fe, Co and Ni) polymorphs

H. Fjellvag, F. Bianchini, P. Vajeeston

We present a DFT-based study of Na orthosilicates Na₂MSIO₄ (M = Mn, Fe, CO, Ni), promising novel cathode materials. The configuration space is explored, and the Na intercalation potential and diffusion barriers are calculated.

Publisher URL: http://feeds.rsc.org/~r/rss/CP/~3/zsJ9yUrGlr0/C7CP01395G

DOI: 2017/CP/C7CP01395G

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