Fast Mg 2+ diffusion in Mo 3 (PO 4 ) 3 O for Mg batteries

Publication Type

Journal Article

Date Published

06/2017

Authors

DOI

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.

Journal

Chemical Communications

Volume

53

Year of Publication

2017

Issue

57

ISSN

1359-7345

Organization