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Title: Reaction mechanism studies towards effective fabrication of lithium-rich anti-perovskites Li 3OX (X=Cl, Br)

Lithium-rich Anti-perovskite (LiRAP), with general formula Li 3OX (X = Cl, Br, I), and recently reported as superionic conductors with 3-dimensional Li + migrating channels, is emerging as a promising candidate for solid electrolyte of all-solid-state LIBs. But, it is still difficult to fabricate pure LiRAP due to the difficulty of the phase formation and moisture-sensitive nature of the products. In this work, we thoroughly studied the formation mechanism of Li 3OCl and Li 3OBr in various solid state reaction routes. We developed different experimental strategies in order to improve the syntheses, in purposes of improved phase stability and large-scale production of LiRAP. One feasible method is to use strongly reductive agents Li metal or LiH to eliminate OH species. The results show that LiH is more effective than Li metal because of negatively charged H - and uniform reaction. The other well-established method is using Li 2O and LiX mixture as reagents to preventing OH phase at the beginning, and using protected ball milling to make fine powders and hence active the reaction. Finally, IR spectroscopy, thermal analyses and first-principle calculation were performed to give indications on the reaction pathway.
Authors:
 [1] ;  [1] ;  [1] ;  [1] ;  [2] ;  [3] ;  [1] ;  [1] ;  [4] ;  [1]
  1. Univ. of Nevada, Las Vegas, NV (United States). High Pressure Science and Engineering Center
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Center for Integrated Nanotechnologies and Earth and Environmental Sciences Division
  3. Univ. of Texas, Austin, TX (United States). Materials Research Program and the Texas Materials Inst.
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source
Publication Date:
Grant/Contract Number:
NA0001982
Type:
Accepted Manuscript
Journal Name:
Solid State Ionics
Additional Journal Information:
Journal Volume: 284; Journal Issue: C; Journal ID: ISSN 0167-2738
Publisher:
Elsevier
Research Org:
Univ. of Nevada, Las Vegas, NV (United States)
Sponsoring Org:
USDOE Advanced Research Projects Agency - Energy (ARPA-E)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 25 ENERGY STORAGE; solid electrolyte; lithium-ion battery; lithium-rich anti-perovskite; solid-state reaction
OSTI Identifier:
1332343
Alternate Identifier(s):
OSTI ID: 1359886

Li, Shuai, Zhu, Jinlong, Wang, Yonggang, Howard, John W., Lü, Xujie, Li, Yutao, Kumar, Ravhi S., Wang, Liping, Daemen, Luke L., and Zhao, Yusheng. Reaction mechanism studies towards effective fabrication of lithium-rich anti-perovskites Li3OX (X=Cl, Br). United States: N. p., Web. doi:10.1016/j.ssi.2015.11.027.
Li, Shuai, Zhu, Jinlong, Wang, Yonggang, Howard, John W., Lü, Xujie, Li, Yutao, Kumar, Ravhi S., Wang, Liping, Daemen, Luke L., & Zhao, Yusheng. Reaction mechanism studies towards effective fabrication of lithium-rich anti-perovskites Li3OX (X=Cl, Br). United States. doi:10.1016/j.ssi.2015.11.027.
Li, Shuai, Zhu, Jinlong, Wang, Yonggang, Howard, John W., Lü, Xujie, Li, Yutao, Kumar, Ravhi S., Wang, Liping, Daemen, Luke L., and Zhao, Yusheng. 2015. "Reaction mechanism studies towards effective fabrication of lithium-rich anti-perovskites Li3OX (X=Cl, Br)". United States. doi:10.1016/j.ssi.2015.11.027. https://www.osti.gov/servlets/purl/1332343.
@article{osti_1332343,
title = {Reaction mechanism studies towards effective fabrication of lithium-rich anti-perovskites Li3OX (X=Cl, Br)},
author = {Li, Shuai and Zhu, Jinlong and Wang, Yonggang and Howard, John W. and Lü, Xujie and Li, Yutao and Kumar, Ravhi S. and Wang, Liping and Daemen, Luke L. and Zhao, Yusheng},
abstractNote = {Lithium-rich Anti-perovskite (LiRAP), with general formula Li3OX (X = Cl, Br, I), and recently reported as superionic conductors with 3-dimensional Li+ migrating channels, is emerging as a promising candidate for solid electrolyte of all-solid-state LIBs. But, it is still difficult to fabricate pure LiRAP due to the difficulty of the phase formation and moisture-sensitive nature of the products. In this work, we thoroughly studied the formation mechanism of Li3OCl and Li3OBr in various solid state reaction routes. We developed different experimental strategies in order to improve the syntheses, in purposes of improved phase stability and large-scale production of LiRAP. One feasible method is to use strongly reductive agents Li metal or LiH to eliminate OH species. The results show that LiH is more effective than Li metal because of negatively charged H- and uniform reaction. The other well-established method is using Li2O and LiX mixture as reagents to preventing OH phase at the beginning, and using protected ball milling to make fine powders and hence active the reaction. Finally, IR spectroscopy, thermal analyses and first-principle calculation were performed to give indications on the reaction pathway.},
doi = {10.1016/j.ssi.2015.11.027},
journal = {Solid State Ionics},
number = C,
volume = 284,
place = {United States},
year = {2015},
month = {12}
}