Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries

Ziqin Rong; Penghao Xiao; Miao Liu; Wenxuan Huang; Daniel C Hannah; William Scullin; Kristin A Persson; Gerbrand Ceder

doi:10.1039/c7cc02903a

Fast Mg²⁺ diffusion in Mo₃(PO₄)₃O for Mg batteries

Chem Commun (Camb). 2017 Jul 13;53(57):7998-8001. doi: 10.1039/c7cc02903a.

Authors

Ziqin Rong¹, Penghao Xiao², Miao Liu², Wenxuan Huang¹, Daniel C Hannah², William Scullin³, Kristin A Persson⁴, Gerbrand Ceder⁴

Affiliations

¹ Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.
² Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA. gceder@berkeley.edu gceder@lbl.gov.
³ Leadership Computing Facility, Argonne National Laboratory, Argonne, IL 60439, USA.
⁴ Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA. gceder@berkeley.edu gceder@lbl.gov and Department of Materials Science and Engineering, University of California, Berkeley, Berkeley, CA 94720, USA.

PMID: 28664208
DOI: 10.1039/c7cc02903a

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.