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

Abstract

In this work, we identify a new potential Mg battery cathode structure Mo 3(PO 4) 3O, which is predicted to exhibit ultra-fast Mg 2+ 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.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [1]; ORCiD logo [2];  [3];  [4];  [4]
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division
  3. Argonne National Lab. (ANL), Argonne, IL (United States). Leadership Computing Facility
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division; Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1475005
Grant/Contract Number:  
AC02-05CH11231; AC02-06CH11357
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
ChemComm
Additional Journal Information:
Journal Volume: 53; Journal Issue: 57; Journal ID: ISSN 1359-7345
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE

Citation Formats

Rong, Ziqin, Xiao, Penghao, Liu, Miao, Huang, Wenxuan, Hannah, Daniel C., Scullin, William, Persson, Kristin A., and Ceder, Gerbrand. Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries. United States: N. p., 2017. Web. doi:10.1039/c7cc02903a.
Rong, Ziqin, Xiao, Penghao, Liu, Miao, Huang, Wenxuan, Hannah, Daniel C., Scullin, William, Persson, Kristin A., & Ceder, Gerbrand. Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries. United States. doi:10.1039/c7cc02903a.
Rong, Ziqin, Xiao, Penghao, Liu, Miao, Huang, Wenxuan, Hannah, Daniel C., Scullin, William, Persson, Kristin A., and Ceder, Gerbrand. Mon . "Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries". United States. doi:10.1039/c7cc02903a. https://www.osti.gov/servlets/purl/1475005.
@article{osti_1475005,
title = {Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries},
author = {Rong, Ziqin and Xiao, Penghao and Liu, Miao and Huang, Wenxuan and Hannah, Daniel C. and Scullin, William and Persson, Kristin A. and Ceder, Gerbrand},
abstractNote = {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.},
doi = {10.1039/c7cc02903a},
journal = {ChemComm},
number = 57,
volume = 53,
place = {United States},
year = {Mon Jun 26 00:00:00 EDT 2017},
month = {Mon Jun 26 00:00:00 EDT 2017}
}

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Works referenced in this record:

Prototype systems for rechargeable magnesium batteries
journal, October 2000

  • Aurbach, D.; Lu, Z.; Schechter, A.
  • Nature, Vol. 407, Issue 6805, p. 724-727
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Ab initiomolecular dynamics for liquid metals
journal, January 1993


Mg rechargeable batteries: an on-going challenge
journal, January 2013

  • Yoo, Hyun Deog; Shterenberg, Ivgeni; Gofer, Yosef
  • Energy & Environmental Science, Vol. 6, Issue 8, p. 2265-2279
  • DOI: 10.1039/c3ee40871j