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Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries.
- Source :
-
Chemical Communications . 7/21/2017, Vol. 53 Issue 57, p7998-8001. 4p. - Publication Year :
- 2017
-
Abstract
- In this work, we identify a new potential Mg battery cathode structure Mo3(PO4)3O, which is predicted to exhibit ultra-fast Mg2+ diffusion and relatively high voltage based on first-principles density functional theory calculations. Nudged elastic band calculations reveal that the migration barrier of the percolation channel is only ∼80 meV, which is remarkably low, and comparable to the best Li-ion conductors. This low barrier is verified by ab initio molecular dynamics and kinetic Monte Carlo simulations. The voltage and specific energy are predicted to be ∼1.98 V and ∼173 W h kg−1, respectively. If confirmed by experiments, this material would have the highest known Mg mobility among inorganic compounds. [ABSTRACT FROM AUTHOR]
- Subjects :
- *MAGNESIUM compounds
*CATHODES
*DENSITY functional theory
*MOLECULAR dynamics
Subjects
Details
- Language :
- English
- ISSN :
- 13597345
- Volume :
- 53
- Issue :
- 57
- Database :
- Academic Search Index
- Journal :
- Chemical Communications
- Publication Type :
- Academic Journal
- Accession number :
- 124094182
- Full Text :
- https://doi.org/10.1039/c7cc02903a