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This content will become publicly available on March 30, 2019

Title: Kinetics-Controlled Degradation Reactions at Crystalline LiPON/Li xCoO 2 and Crystalline LiPON/Li-Metal Interfaces

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 Li xCoO 2 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 Li xCoO 2(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.
ORCiD logo [1] ;  [2] ;  [3] ;  [3] ;  [2] ;  [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Univ. of Maryland, College Park, MD (United States). Dept. of Materials Science and Engineering
  3. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Publication Date:
Report Number(s):
Journal ID: ISSN 1864-5631; 667679
Grant/Contract Number:
NA0003525; SC0001160
Accepted Manuscript
Journal Name:
Additional Journal Information:
Journal Volume: 11; Journal Issue: 12; Journal ID: ISSN 1864-5631
ChemPubSoc Europe
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) (SC-22)
Country of Publication:
United States
25 ENERGY STORAGE; ab initio calculations; batteries; interfaces; LiPON; solid-solid reactions
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1433554