The Intercalation Phase Diagram of Mg in V2O5 from First-Principles
By G. Gautam, P. Canepa, A. Abdellahi, A. Urban, R. Malik, Gerbrand Ceder. 2015
135 citations recorded by the source corpus.
We have investigated Mg intercalation into orthorhombic V2O5, one of only three cathodes known to reversibly intercalate Mg ions. By calculating the ground-state MgxV2O5 configurations and by developing a cluster expansion for the configurational disorder in δ-V2O5, a full temperature–composition phase diagram is derived. Our calculations indicate an equilibrium phase-separating behavior between fully demagnesiated α-V2O5 and fully magnesiated δ-V2O5, but also motivate the existence of potentially metastable solid solution transformation paths in both phases. We find significantly better mobility for Mg in the δ polymorph, suggesting that better performance can be achieved by cycling Mg in the δ phase.
Subfields: Catalysis, Materials Chemistry, Polymers and Plastics
View Paper: https://www.semanticscholar.org/paper/26bf8e11e10f8b7ff616c3abe823e4105b469aca
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In Materials Chemistry
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Citations in the corpus
- Multivalent rechargeable batteries (2019, background): “electrolytes they suffer from poor Mg mobility within the structures [35, 36] and structural conversion [37].”
- Reversible Mg-Ion Insertion in a Metastable One-Dimensional Polymorph of V2O5 (2018, background): “Nevertheless, a stark contrast exists between the tunnel-structured metastable z-V2O5 and the thermodynamically stable single-layered a-V2O5, which has so far been identified as a poor candidate for Mg-ion intercalation.(13,36) Specifically, z-V2O5 exhibits a very high capacity of 90 mA hr g –1 afte”