Magnesium ion mobility in post-spinels accessible at ambient pressure

Hannah, Daniel C.; Sai Gautam, Gopalakrishnan; Canepa, Pieremanuele; Rong, Ziqin; Ceder, Gerbrand

doi:10.1039/c7cc01092c

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:

^[1];

^[2];

^[2]; Rong, Ziqin ^[3]; Ceder, Gerbrand ^[4]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
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
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering
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:: Tue Apr 18 00:00:00 EDT 2017

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

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.

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                    Hannah, Daniel C., Sai Gautam, Gopalakrishnan, Canepa, Pieremanuele, Rong, Ziqin, & Ceder, Gerbrand. Magnesium ion mobility in post-spinels accessible at ambient pressure.  United States.  https://doi.org/10.1039/c7cc01092c

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                    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.  https://doi.org/10.1039/c7cc01092c.  https://www.osti.gov/servlets/purl/1476453.

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@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         = {Tue Apr 18 00:00:00 EDT 2017},

  month        = {Tue Apr 18 00:00:00 EDT 2017}

}

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https://doi.org/10.1039/c7cc01092c

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Cited by: 20 works

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Figures / Tables:

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 (E^hull) formore »

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Paving the Path toward Reliable Cathode Materials for Aluminum-Ion Batteries
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Fig. 2 (p. 6)

Fig. 3 (p. 6)

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

Abstract

Citation Formats

Figures / Tables:

Formation of MgO during Chemical Magnesiation of Mg-Ion Battery Materials journal, January 2015

A comprehensive review of sodium layered oxides: powerful cathodes for Na-ion batteries journal, January 2015

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The Study of Reversible Magnesium Deposition by In Situ Scanning Tunneling Microscopy
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