Kinetics-Controlled Degradation Reactions at Crystalline LiPON/LixCoO2 and Crystalline LiPON/Li-Metal Interfaces
Abstract
Detailed understanding of solid–solid interface structure–function relationships is critical for the improvement and wide deployment of all-solid-state batteries. The interfaces between lithium phosphorous oxynitride (LiPON) solid electrolyte material and lithium metal anode, and between LiPON and LixCoO2 cathode, have been reported to generate solid–electrolyte interphase (SEI)-like products and/or disordered regions. In this paper, using electronic structure calculations and crystalline LiPON models, we predict that LiPON models with purely P-N-P backbones are kinetically inert towards lithium at room temperature. In contrast, transfer of oxygen atoms from low-energy LixCoO2(104) surfaces to LiPON is much faster under ambient conditions. The mechanisms of the primary reaction steps, LiPON structural motifs that readily reacts with lithium metal, experimental results on amorphous LiPON to partially corroborate these predictions, and possible mitigation strategies to reduce degradations are discussed. Finally, LiPON interfaces are found to be useful case studies for highlighting the importance of kinetics-controlled processes during battery assembly at moderate processing temperatures.
- Authors:
-
[1];
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Univ. of Maryland, College Park, MD (United States). Dept. of Materials Science and Engineering
- Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sandia National Lab. (SNL-CA), Livermore, CA (United States); Univ. of Maryland, College Park, MD (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1473925
- Alternate Identifier(s):
- OSTI ID: 1433554
- Report Number(s):
- SAND2018-9824J
Journal ID: ISSN 1864-5631; 667679
- Grant/Contract Number:
- NA0003525; SC0001160
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ChemSusChem
- Additional Journal Information:
- Journal Volume: 11; Journal Issue: 12; Journal ID: ISSN 1864-5631
- Publisher:
- ChemPubSoc Europe
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 25 ENERGY STORAGE; ab initio calculations; batteries; interfaces; LiPON; solid-solid reactions
Citation Formats
Leung, Kevin, Pearse, Alexander J., Talin, A. Alec, Fuller, Elliot J., Rubloff, Gary W., and Modine, Normand A. Kinetics-Controlled Degradation Reactions at Crystalline LiPON/LixCoO2 and Crystalline LiPON/Li-Metal Interfaces. United States: N. p., 2018.
Web. doi:10.1002/cssc.201800027.
Leung, Kevin, Pearse, Alexander J., Talin, A. Alec, Fuller, Elliot J., Rubloff, Gary W., & Modine, Normand A. Kinetics-Controlled Degradation Reactions at Crystalline LiPON/LixCoO2 and Crystalline LiPON/Li-Metal Interfaces. United States. https://doi.org/10.1002/cssc.201800027
Leung, Kevin, Pearse, Alexander J., Talin, A. Alec, Fuller, Elliot J., Rubloff, Gary W., and Modine, Normand A. Fri .
"Kinetics-Controlled Degradation Reactions at Crystalline LiPON/LixCoO2 and Crystalline LiPON/Li-Metal Interfaces". United States. https://doi.org/10.1002/cssc.201800027. https://www.osti.gov/servlets/purl/1473925.
@article{osti_1473925,
title = {Kinetics-Controlled Degradation Reactions at Crystalline LiPON/LixCoO2 and Crystalline LiPON/Li-Metal Interfaces},
author = {Leung, Kevin and Pearse, Alexander J. and Talin, A. Alec and Fuller, Elliot J. and Rubloff, Gary W. and Modine, Normand A.},
abstractNote = {Detailed understanding of solid–solid interface structure–function relationships is critical for the improvement and wide deployment of all-solid-state batteries. The interfaces between lithium phosphorous oxynitride (LiPON) solid electrolyte material and lithium metal anode, and between LiPON and LixCoO2 cathode, have been reported to generate solid–electrolyte interphase (SEI)-like products and/or disordered regions. In this paper, using electronic structure calculations and crystalline LiPON models, we predict that LiPON models with purely P-N-P backbones are kinetically inert towards lithium at room temperature. In contrast, transfer of oxygen atoms from low-energy LixCoO2(104) surfaces to LiPON is much faster under ambient conditions. The mechanisms of the primary reaction steps, LiPON structural motifs that readily reacts with lithium metal, experimental results on amorphous LiPON to partially corroborate these predictions, and possible mitigation strategies to reduce degradations are discussed. Finally, LiPON interfaces are found to be useful case studies for highlighting the importance of kinetics-controlled processes during battery assembly at moderate processing temperatures.},
doi = {10.1002/cssc.201800027},
journal = {ChemSusChem},
number = 12,
volume = 11,
place = {United States},
year = {Fri Mar 30 00:00:00 EDT 2018},
month = {Fri Mar 30 00:00:00 EDT 2018}
}
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