%0 Journal Article
%A Ziqin Rong
%A Penghao Xiao
%A Miao Liu
%A Wenxuan Huang
%A Daniel C Hannah
%A William Scullin
%A Kristin A Persson
%A Gerbrand Ceder
%B Chemical Communications
%D 2017
%G eng
%N 57
%P 7998 - 8001
%R 10.1039/C7CC02903A
%T Fast Mg <sup>2+</sup>               diffusion in Mo <sub>3</sub>               (PO <sub>4</sub>               ) <sub>3</sub>               O for Mg batteries
%V 53
%8 06/2017
%! Chem. Commun.
%X <p><span>In this work, we identify a new potential Mg battery cathode structure Mo</span><small><span>3</span></small><span>(PO</span><small><span>4</span></small><span>)</span><small><span>3</span></small><span>O, which is predicted to exhibit ultra-fast Mg</span><small><span>2+</span></small><span>&nbsp;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&nbsp;</span><em>ab initio</em><span>&nbsp;molecular dynamics and kinetic Monte Carlo simulations. The voltage and specific energy are predicted to be ∼1.98 V and ∼173 W h kg</span><small><span>−1</span></small><span>, respectively. If confirmed by experiments, this material would have the highest known Mg mobility among inorganic compounds.</span></p>