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Title: Magnesium ion mobility in post-spinels accessible at ambient pressure

Abstract

We propose that Ti-containing post-spinels may offer a practically-accessible route to fast multivalent ion diffusion in close-packed oxide lattices, with the caveat that substantial thermodynamic driving forces for conversion reactions exist. First-principles modeling of a new mixed V/Ti post-spinel phase reveals a possible route to ambient-pressure oxide cathodes exhibiting fast Mg diffusion.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2];  [3];  [4]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division; Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering
  3. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division; Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering; 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); Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1476453
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
ChemComm
Additional Journal Information:
Journal Volume: 53; Journal Issue: 37; Journal ID: ISSN 1359-7345
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Hannah, Daniel C., Sai Gautam, Gopalakrishnan, Canepa, Pieremanuele, Rong, Ziqin, and Ceder, Gerbrand. Magnesium ion mobility in post-spinels accessible at ambient pressure. United States: N. p., 2017. Web. doi:10.1039/c7cc01092c.
Hannah, Daniel C., Sai Gautam, Gopalakrishnan, Canepa, Pieremanuele, Rong, Ziqin, & Ceder, Gerbrand. Magnesium ion mobility in post-spinels accessible at ambient pressure. United States. doi:10.1039/c7cc01092c.
Hannah, Daniel C., Sai Gautam, Gopalakrishnan, Canepa, Pieremanuele, Rong, Ziqin, and Ceder, Gerbrand. Tue . "Magnesium ion mobility in post-spinels accessible at ambient pressure". United States. doi:10.1039/c7cc01092c. https://www.osti.gov/servlets/purl/1476453.
@article{osti_1476453,
title = {Magnesium ion mobility in post-spinels accessible at ambient pressure},
author = {Hannah, Daniel C. and Sai Gautam, Gopalakrishnan and Canepa, Pieremanuele and Rong, Ziqin and Ceder, Gerbrand},
abstractNote = {We propose that Ti-containing post-spinels may offer a practically-accessible route to fast multivalent ion diffusion in close-packed oxide lattices, with the caveat that substantial thermodynamic driving forces for conversion reactions exist. First-principles modeling of a new mixed V/Ti post-spinel phase reveals a possible route to ambient-pressure oxide cathodes exhibiting fast Mg diffusion.},
doi = {10.1039/c7cc01092c},
journal = {ChemComm},
number = 37,
volume = 53,
place = {United States},
year = {2017},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 10 works
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Figures / Tables:

Fig. 1 Fig. 1: (a) The lowest-energy ordering of V and Ti atoms in a 3 x 1 x 1 supercell of Na4V5Ti3O16 based on a ranking of the DFT energy of possible orderings whose structures were generated using a previously published algorithm.18 (b) DFT-derived energies above the convex hull (Ehull) formore » AxV2-yTiyO4 (A = vacancy, Na, Mg) as a function of Na (green) or Mg (blue) concentration. Three different Ti concentrations are shown: y = 0 (dotted line), y = 0.75 (solid line), y = 2 (dashed line). The partially sodiated/ magnesiated structures are the lowest-energy vacancy/(Na/Mg) orderings in the respective AxV2-yTiyO4 unit cells.« less

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.