Effect of Propagating Dopant Reactivity on Lattice Oxygen Loss in LLZO Solid Electrolyte Contacted with Lithium Metal

Counihan, Michael J.; Hood, Zachary D.; Zheng, Hong; Fuchs, Till; Merola, Leonardo; Pavan, Matilde; Benz, Sebastian L.; Li, Tianyi; Baskin, Artem; Park, Junsoo; Stenlid, Joakim Halldin; Chen, Xinglong; Phelan, Daniel P.; Lawson, John W.; Connell, Justin G.; Janek, Jürgen; Richter, Felix H.; Tepavcevic, Sanja

doi:10.1002/aenm.202406020

Effect of Propagating Dopant Reactivity on Lattice Oxygen Loss in LLZO Solid Electrolyte Contacted with Lithium Metal

Journal Article · Fri Apr 25 00:00:00 EDT 2025 · Advanced Energy Materials

DOI:https://doi.org/10.1002/aenm.202406020· OSTI ID:2563009

Counihan, Michael J. ^[1]; Hood, Zachary D. ^[2]; Zheng, Hong ^[1]; Fuchs, Till ^[3]; Merola, Leonardo ^[3]; Pavan, Matilde ^[3]; Benz, Sebastian L. ^[3]; Li, Tianyi ^[4]; Baskin, Artem ^[5]; Park, Junsoo ^[5]; Stenlid, Joakim Halldin ^[5]; Chen, Xinglong ^[1]; Phelan, Daniel P. ^[1]; Lawson, John W. ^[6]; Connell, Justin G. ^[1]; Janek, Jürgen ^[3]; Richter, Felix H. ^[3]; ^[1]

Materials Science Division Argonne National Laboratory Lemont IL 60439 USA
Applied Materials Division Argonne National Laboratory Lemont IL 60439 USA
Institute of Physical Chemistry &, Center for Materials Research (ZfM/LaMa) Justus‐Liebig‐University Giessen Heinrich‐Buff‐Ring 17 35392 Giessen Germany
X‐Ray Science Division Argonne National Laboratory Lemont IL 60439 USA
KBR Inc. NASA Ames Research Center Moffett Field CA 94035 USA
NASA Ames Research Center Moffett Field CA 94035 USA

Abstract

Lithium lanthanum zirconium oxide (LLZO) is widely known as the most stable solid electrolyte against lithium metal electrodes. This thermodynamic stability can be lost by the presence of dopants which are required to stabilize the cubic phase of LLZO and can be reduced by lithium metal. However, the role of oxygen in such reactions is taken for granted. In this work, the reduction of Nb‐substituted LLZO (Nb‐LLZO) is explored by Li metal and shows that interfacial reactions propagate and lead to the decomposition with substantial Nb ⁵⁺ reduction deep into the bulk electrolyte. Scanning Transmission Electron Microscopy with Energy Dispersive X‐ray Spectroscopy and thermogravimetric analyses show much of the reduction is due to oxygen vacancies formed, leading to increased electronic conductivity mapped with conductive Atomic Force Microscopy. Density functional theory calculations indicate oxygen release is favored by increased excess lithiation of Nb‐LLZO. Electrochemical impedance of polycrystalline Nb‐LLZO shows the continuous evolution of ionically resistive interphases near the lithium metal interface with Nb‐LLZO while single crystals show little reactivity at room temperature and self‐limiting reduction at 60°C. This work underlines the role of grain boundaries in propagating destructive solid electrolyte reactions and highlights previously unseen mechanisms involving lattice oxygen in LLZO.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2563009

Alternate ID(s):: OSTI ID: 2563010

Journal Information:: Advanced Energy Materials, Journal Name: Advanced Energy Materials; ISSN 1614-6832

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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