skip to main content

DOE PAGESDOE PAGES

Title: High magnesium mobility in ternary spinel chalcogenides

Magnesium batteries appear a viable alternative to overcome the safety and energy density limitations faced by current lithium-ion technology. Furthermore, the development of a competitive magnesium battery is plagued by the existing notion of poor magnesium mobility in solids. We demonstrate by using ab initio calculations, nuclear magnetic resonance, and impedance spectroscopy measurements that substantial magnesium ion mobility can indeed be achieved in close-packed frameworks (~ 0.01-0.1 mS cm -1 at 298 K), specifically in the magnesium scandium selenide spinel. Our theoretical predictions also indicate that high magnesium ion mobility is possible in other chalcogenide spinels, opening the door for the realization of other magnesium solid ionic conductors and the eventual development of an all-solid-state magnesium battery.
Authors:
ORCiD logo [1] ;  [2] ; ORCiD logo [3] ;  [4] ;  [5] ; ORCiD logo [6] ;  [6] ;  [5] ; ORCiD logo [7] ;  [3]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division; 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; Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering; Shanghai Jiao Tong Univ. (China). Shanghai Jiao Tong Univ. Joint Inst.
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science 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
  4. Argonne National Lab. (ANL), Argonne, IL (United States). Chemical Sciences and Engineering Division
  5. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering
  6. Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering
  7. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division
Publication Date:
Grant/Contract Number:
AC02-05CH11231; AC02-06CH11357; 3F-31144
Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 8; Journal Issue: 1; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
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); USDOE Office of Science - Office of Basic Energy Sciences - Joint Center for Energy Storage Research (JCESR)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 25 ENERGY STORAGE; batteries
OSTI Identifier:
1417619
Alternate Identifier(s):
OSTI ID: 1427174

Canepa, Pieremanuele, Bo, Shou-Hang, Sai Gautam, Gopalakrishnan, Key, Baris, Richards, William D., Shi, Tan, Tian, Yaosen, Wang, Yan, Li, Juchuan, and Ceder, Gerbrand. High magnesium mobility in ternary spinel chalcogenides. United States: N. p., Web. doi:10.1038/s41467-017-01772-1.
Canepa, Pieremanuele, Bo, Shou-Hang, Sai Gautam, Gopalakrishnan, Key, Baris, Richards, William D., Shi, Tan, Tian, Yaosen, Wang, Yan, Li, Juchuan, & Ceder, Gerbrand. High magnesium mobility in ternary spinel chalcogenides. United States. doi:10.1038/s41467-017-01772-1.
Canepa, Pieremanuele, Bo, Shou-Hang, Sai Gautam, Gopalakrishnan, Key, Baris, Richards, William D., Shi, Tan, Tian, Yaosen, Wang, Yan, Li, Juchuan, and Ceder, Gerbrand. 2017. "High magnesium mobility in ternary spinel chalcogenides". United States. doi:10.1038/s41467-017-01772-1. https://www.osti.gov/servlets/purl/1417619.
@article{osti_1417619,
title = {High magnesium mobility in ternary spinel chalcogenides},
author = {Canepa, Pieremanuele and Bo, Shou-Hang and Sai Gautam, Gopalakrishnan and Key, Baris and Richards, William D. and Shi, Tan and Tian, Yaosen and Wang, Yan and Li, Juchuan and Ceder, Gerbrand},
abstractNote = {Magnesium batteries appear a viable alternative to overcome the safety and energy density limitations faced by current lithium-ion technology. Furthermore, the development of a competitive magnesium battery is plagued by the existing notion of poor magnesium mobility in solids. We demonstrate by using ab initio calculations, nuclear magnetic resonance, and impedance spectroscopy measurements that substantial magnesium ion mobility can indeed be achieved in close-packed frameworks (~ 0.01-0.1 mS cm -1 at 298 K), specifically in the magnesium scandium selenide spinel. Our theoretical predictions also indicate that high magnesium ion mobility is possible in other chalcogenide spinels, opening the door for the realization of other magnesium solid ionic conductors and the eventual development of an all-solid-state magnesium battery.},
doi = {10.1038/s41467-017-01772-1},
journal = {Nature Communications},
number = 1,
volume = 8,
place = {United States},
year = {2017},
month = {11}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

A lithium superionic conductor
journal, July 2011
  • Kamaya, Noriaki; Homma, Kenji; Yamakawa, Yuichiro
  • Nature Materials, Vol. 10, Issue 9, p. 682-686
  • DOI: 10.1038/nmat3066

Prototype systems for rechargeable magnesium batteries
journal, October 2000
  • Aurbach, D.; Lu, Z.; Schechter, A.
  • Nature, Vol. 407, Issue 6805, p. 724-727
  • DOI: 10.1038/35037553

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

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996