Consequences of long-term water exposure for bulk crystal structure and surface composition/chemistry of nickel-rich layered oxide materials for Li-ion batteries
Abstract
Water exposure of layered nickel-rich transition metal oxide electrodes, widely used in high-energy lithium-ion batteries, has detrimental effects on the electrochemical performance, which complicates electrode handling and prevents implementation of environmentally benign aqueous processing procedures. Elucidating the degradation mechanisms in play may help rationally mitigate/circumvent key challenges. Here, the bulk structural consequences of long-term (>2.5 years) deuterated water (D2O) exposure of intercalation materials with compositions LixNi0.5Co0.2Mn0.3O2 (NCM523) and LixNi0.8Co0.1Mn0.1O2 (NCM811) are studied by neutron powder diffraction (NPD). Detailed inspection of the NPD data reveals gradual formation of a secondary crystalline phase in all exposed samples, not previously reported for this system. This unknown phase forms faster in liquid- compared to vapor-exposed compounds. Structural modelling of the NPD data shows a stable level of Li/Ni anti-site defects and does not indicate any significant changes in lattice parameters or hydrogen-lithium (D+/Li+) exchange in the structure. Consequently, the secondary phase formation must take place via transformation rather than modification of the parent material. X-ray photoelectron spectroscopy data indicate formation of LiHCO3/Li2CO3 at the surface and a Li-deficient oxide in the sub-surface region of the pristine compounds, and the presence of adsorbed water and transition metal hydroxides at the exposed sample surfaces.
- Authors:
-
- Univ. of New South Wales, Sydney, NSW (Australia)
- Univ. of New South Wales, Sydney, NSW (Australia) ; Australian Nuclear Science and Technology Organisation (ANSTO), Lucas Heights, NSW (Australia)
- Australian Nuclear Science and Technology Organisation (ANSTO), Lucas Heights, NSW (Australia)
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE) - Office of Vehicle Technologies (VTO)
- OSTI Identifier:
- 1635537
- Grant/Contract Number:
- AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Power Sources
- Additional Journal Information:
- Journal Volume: 470; Journal ID: ISSN 0378-7753
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 25 ENERGY STORAGE; NMC; XPS; layered-oxide; moisture exposure; neutron diffraction; Layered nickel-rich oxides, deuterated water (D2O) exposure, neutron powder diffraction, Rietveld refinement
Citation Formats
Andersen, Henrik L., Cheung, Emily A., Avdeev, Maxim, Maynard-Casely, Helen E., Abraham, Daniel P., and Sharma, Neeraj. Consequences of long-term water exposure for bulk crystal structure and surface composition/chemistry of nickel-rich layered oxide materials for Li-ion batteries. United States: N. p., 2020.
Web. doi:10.1016/j.jpowsour.2020.228370.
Andersen, Henrik L., Cheung, Emily A., Avdeev, Maxim, Maynard-Casely, Helen E., Abraham, Daniel P., & Sharma, Neeraj. Consequences of long-term water exposure for bulk crystal structure and surface composition/chemistry of nickel-rich layered oxide materials for Li-ion batteries. United States. https://doi.org/10.1016/j.jpowsour.2020.228370
Andersen, Henrik L., Cheung, Emily A., Avdeev, Maxim, Maynard-Casely, Helen E., Abraham, Daniel P., and Sharma, Neeraj. Tue .
"Consequences of long-term water exposure for bulk crystal structure and surface composition/chemistry of nickel-rich layered oxide materials for Li-ion batteries". United States. https://doi.org/10.1016/j.jpowsour.2020.228370. https://www.osti.gov/servlets/purl/1635537.
@article{osti_1635537,
title = {Consequences of long-term water exposure for bulk crystal structure and surface composition/chemistry of nickel-rich layered oxide materials for Li-ion batteries},
author = {Andersen, Henrik L. and Cheung, Emily A. and Avdeev, Maxim and Maynard-Casely, Helen E. and Abraham, Daniel P. and Sharma, Neeraj},
abstractNote = {Water exposure of layered nickel-rich transition metal oxide electrodes, widely used in high-energy lithium-ion batteries, has detrimental effects on the electrochemical performance, which complicates electrode handling and prevents implementation of environmentally benign aqueous processing procedures. Elucidating the degradation mechanisms in play may help rationally mitigate/circumvent key challenges. Here, the bulk structural consequences of long-term (>2.5 years) deuterated water (D2O) exposure of intercalation materials with compositions LixNi0.5Co0.2Mn0.3O2 (NCM523) and LixNi0.8Co0.1Mn0.1O2 (NCM811) are studied by neutron powder diffraction (NPD). Detailed inspection of the NPD data reveals gradual formation of a secondary crystalline phase in all exposed samples, not previously reported for this system. This unknown phase forms faster in liquid- compared to vapor-exposed compounds. Structural modelling of the NPD data shows a stable level of Li/Ni anti-site defects and does not indicate any significant changes in lattice parameters or hydrogen-lithium (D+/Li+) exchange in the structure. Consequently, the secondary phase formation must take place via transformation rather than modification of the parent material. X-ray photoelectron spectroscopy data indicate formation of LiHCO3/Li2CO3 at the surface and a Li-deficient oxide in the sub-surface region of the pristine compounds, and the presence of adsorbed water and transition metal hydroxides at the exposed sample surfaces.},
doi = {10.1016/j.jpowsour.2020.228370},
journal = {Journal of Power Sources},
number = ,
volume = 470,
place = {United States},
year = {Tue Sep 15 00:00:00 EDT 2020},
month = {Tue Sep 15 00:00:00 EDT 2020}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 11 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Li-ion battery materials: present and future
journal, June 2015
- Nitta, Naoki; Wu, Feixiang; Lee, Jung Tae
- Materials Today, Vol. 18, Issue 5
Towards greener and more sustainable batteries for electrical energy storage
journal, November 2014
- Larcher, D.; Tarascon, J-M.
- Nature Chemistry, Vol. 7, Issue 1
Future generations of cathode materials: an automotive industry perspective
journal, January 2015
- Andre, Dave; Kim, Sung-Jin; Lamp, Peter
- Journal of Materials Chemistry A, Vol. 3, Issue 13
The Development and Future of Lithium Ion Batteries
journal, December 2016
- Blomgren, George E.
- Journal of The Electrochemical Society, Vol. 164, Issue 1
Prospect and Reality of Ni-Rich Cathode for Commercialization
journal, November 2017
- Kim, Junhyeok; Lee, Hyomyung; Cha, Hyungyeon
- Advanced Energy Materials, Vol. 8, Issue 6
LixCoO2 (0<x<-1): A new cathode material for batteries of high energy density
journal, June 1980
- Mizushima, K.; Jones, P. C.; Wiseman, P. J.
- Materials Research Bulletin, Vol. 15, Issue 6
Narrowing the Gap between Theoretical and Practical Capacities in Li-Ion Layered Oxide Cathode Materials
journal, July 2017
- Radin, Maxwell D.; Hy, Sunny; Sina, Mahsa
- Advanced Energy Materials, Vol. 7, Issue 20
Synthesis and electrochemical properties of Li[Ni0.8Co0.1Mn0.1]O2 and Li[Ni0.8Co0.2]O2 via co-precipitation
journal, September 2006
- Kim, Myung-Hyoon; Shin, Ho-Suk; Shin, Dongwook
- Journal of Power Sources, Vol. 159, Issue 2
Review—Recent Advances and Remaining Challenges for Lithium Ion Battery Cathodes: II. Lithium-Rich, xLi
journal, January 2017
- Erickson, Evan M.; Schipper, Florian; Penki, Tirupathi Rao
- Journal of The Electrochemical Society, Vol. 164, Issue 1
Nickel-Rich and Lithium-Rich Layered Oxide Cathodes: Progress and Perspectives
journal, October 2015
- Manthiram, Arumugam; Knight, James C.; Myung, Seung-Taek
- Advanced Energy Materials, Vol. 6, Issue 1
Nickel-Rich Layered Lithium Transition-Metal Oxide for High-Energy Lithium-Ion Batteries
journal, March 2015
- Liu, Wen; Oh, Pilgun; Liu, Xien
- Angewandte Chemie International Edition, Vol. 54, Issue 15
Chemical Weathering of Layered Ni-Rich Oxide Electrode Materials: Evidence for Cation Exchange
journal, January 2017
- Shkrob, Ilya A.; Gilbert, James A.; Phillips, Patrick J.
- Journal of The Electrochemical Society, Vol. 164, Issue 7
Effect of Ambient Storage on the Degradation of Ni-Rich Positive Electrode Materials (NMC811) for Li-Ion Batteries
journal, January 2018
- Jung, Roland; Morasch, Robert; Karayaylali, Pinar
- Journal of The Electrochemical Society, Vol. 165, Issue 2
Ambient Storage Derived Surface Contamination of NCM811 and NCM111: Performance Implications and Mitigation Strategies
journal, January 2019
- Sicklinger, Johannes; Metzger, Michael; Beyer, Hans
- Journal of The Electrochemical Society, Vol. 166, Issue 12
The high-temperature and high-humidity storage behaviors and electrochemical degradation mechanism of LiNi0.6Co0.2Mn0.2O2 cathode material for lithium ion batteries
journal, September 2017
- Chen, Zhiqiang; Wang, Jing; Huang, Jingxin
- Journal of Power Sources, Vol. 363
Editors' Choice—Growth of Ambient Induced Surface Impurity Species on Layered Positive Electrode Materials and Impact on Electrochemical Performance
journal, January 2017
- Faenza, Nicholas V.; Bruce, Lejandro; Lebens-Higgins, Zachary W.
- Journal of The Electrochemical Society, Vol. 164, Issue 14
Effects of CO2 in air on Li deintercalation from LiNi1−x−yCoxAlyO2
journal, September 1999
- Matsumoto, Kazutoshi; Kuzuo, Ryuichi; Takeya, Kaname
- Journal of Power Sources, Vol. 81-82
Effect of CO2 on layered Li1+zNi1−x−yCoxMyO2 (M=Al, Mn) cathode materials for lithium ion batteries
journal, March 2007
- Shizuka, Kenji; Kiyohara, Chikara; Shima, Kouji
- Journal of Power Sources, Vol. 166, Issue 1
Study of Immersion of LiNi 0.5 Mn 0.3 Co 0.2 O 2 Material in Water for Aqueous Processing of Positive Electrode for Li-Ion Batteries
journal, April 2019
- Bichon, Marie; Sotta, Dane; Dupré, Nicolas
- ACS Applied Materials & Interfaces, Vol. 11, Issue 20
Advances of aqueous rechargeable lithium-ion battery: A review
journal, January 2015
- Alias, Nurhaswani; Mohamad, Ahmad Azmin
- Journal of Power Sources, Vol. 274
Editors' Choice—Washing of Nickel-Rich Cathode Materials for Lithium-Ion Batteries: Towards a Mechanistic Understanding
journal, January 2019
- Pritzl, Daniel; Teufl, Tobias; Freiberg, Anna T. S.
- Journal of The Electrochemical Society, Vol. 166, Issue 16
Urea-based hydrothermal synthesis of LiNi0.5Co0.2Mn0.3O2 cathode material for Li-ion battery
journal, August 2018
- Shi, Yang; Zhang, Minghao; Fang, Chengcheng
- Journal of Power Sources, Vol. 394
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011
- Momma, Koichi; Izumi, Fujio
- Journal of Applied Crystallography, Vol. 44, Issue 6
Origin of Deterioration for LiNiO[sub 2] Cathode Material during Storage in Air
journal, January 2004
- Liu, H. S.; Zhang, Z. R.; Gong, Z. L.
- Electrochemical and Solid-State Letters, Vol. 7, Issue 7
Investigation and improvement on the electrochemical performance and storage characteristics of LiNiO2-based materials for lithium ion battery
journal, February 2016
- Zheng, Xiaobo; Li, Xinhai; Wang, Zhixing
- Electrochimica Acta, Vol. 191
Thermodynamics of Antisite Defects in Layered NMC Cathodes: Systematic Insights from High-Precision Powder Diffraction Analyses
journal, December 2019
- Yin, Liang; Li, Zhuo; Mattei, Gerard S.
- Chemistry of Materials, Vol. 32, Issue 3
Echidna—the new high-resolution powder diffractometer being built at OPAL
journal, November 2006
- Liss, Klaus-Dieter; Hunter, Brett; Hagen, Mark
- Physica B: Condensed Matter, Vol. 385-386
ECHIDNA: a decade of high-resolution neutron powder diffraction at OPAL
journal, November 2018
- Avdeev, Maxim; Hester, James R.
- Journal of Applied Crystallography, Vol. 51, Issue 6
Recent advances in magnetic structure determination by neutron powder diffraction
journal, October 1993
- Rodríguez-Carvajal, Juan
- Physica B: Condensed Matter, Vol. 192, Issue 1-2
Rietveld refinement of Debye–Scherrer synchrotron X-ray data from Al 2 O 3
journal, April 1987
- Thompson, P.; Cox, D. E.; Hastings, J. B.
- Journal of Applied Crystallography, Vol. 20, Issue 2
Evolution of Structure and Lithium Dynamics in LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) Cathodes during Electrochemical Cycling
journal, March 2019
- Märker, Katharina; Reeves, Philip J.; Xu, Chao
- Chemistry of Materials, Vol. 31, Issue 7
Washing effects on electrochemical performance and storage characteristics of LiNi0.8Co0.1Mn0.1O2 as cathode material for lithium-ion batteries
journal, January 2013
- Xiong, Xunhui; Wang, Zhixing; Yue, Peng
- Journal of Power Sources, Vol. 222
The HighScore suite
journal, October 2014
- Degen, Thomas; Sadki, Mustapha; Bron, Egbert
- Powder Diffraction, Vol. 29, Issue S2
EXPO2013 : a kit of tools for phasing crystal structures from powder data
journal, July 2013
- Altomare, Angela; Cuocci, Corrado; Giacovazzo, Carmelo
- Journal of Applied Crystallography, Vol. 46, Issue 4
Crystal structure of (LixK1 − x)2CO3 (x = 0, 0.43, 0.5, 0.62, 1) by neutron powder diffraction analysis
journal, March 1998
- Idemoto, Yasushi; Richardson, James W.; Koura, Nobuyuki
- Journal of Physics and Chemistry of Solids, Vol. 59, Issue 3
The electron distribution of the hydroxide ion in lithium hydroxide
journal, July 1978
- Mair, S. L.
- Acta Crystallographica Section A, Vol. 34, Issue 4
Structures of hydrothermally synthesized cobalt(II) carbonate and nickel(II) carbonate
journal, January 1986
- Pertlik, F.
- Acta Crystallographica Section C Crystal Structure Communications, Vol. 42, Issue 1
Chemical synthesis and properties of Li1−δ−xNi1+δO2 and Li[Ni2]O4
journal, January 1992
- Dutta, G.; Manthiram, A.; Goodenough, J. B.
- Journal of Solid State Chemistry, Vol. 96, Issue 1
X-Ray Determination of Electron-Density Distributions in Oxides, MgO, MnO, CoO, and NiO, and Atomic Scattering Factors of their Constituent Atoms
journal, January 1979
- Sasaki, Satoshi; Fujino, Kiyoshi; TakÉUchi, Yoshio
- Proceedings of the Japan Academy. Ser. B: Physical and Biological Sciences, Vol. 55, Issue 2
A comparative study on structural changes of LiCo1/3Ni1/3Mn1/3O2 and LiNi0.8Co0.15Al0.05O2 during first charge using in situ XRD
journal, August 2006
- Yoon, Won-Sub; Chung, Kyung Yoon; McBreen, James
- Electrochemistry Communications, Vol. 8, Issue 8
Hydration phase diagram for sodium cobalt oxide Na0.3CoO2·yH2O
journal, April 2005
- Foo, M. L.; Klimczuk, T.; Cava, R. J.
- Materials Research Bulletin, Vol. 40, Issue 4
Aging of LiNi1/3Mn1/3Co1/3O2 cathode material upon exposure to H2O
journal, June 2011
- Zhang, Xiaoyu; Jiang, W. J.; Zhu, X. P.
- Journal of Power Sources, Vol. 196, Issue 11
Investigation and improvement on the storage property of LiNi0.8Co0.2O2 as a cathode material for lithium-ion batteries
journal, November 2006
- Liu, Hansan; Yang, Yong; Zhang, Jiujun
- Journal of Power Sources, Vol. 162, Issue 1
Storage Characteristics of LiNi[sub 0.8]Co[sub 0.1+x]Mn[sub 0.1−x]O[sub 2] (x=0, 0.03, and 0.06) Cathode Materials for Lithium Batteries
journal, January 2008
- Eom, Junho; Kim, Min Gyu; Cho, Jaephil
- Journal of The Electrochemical Society, Vol. 155, Issue 3
Li2CO3 in LiNi0.8Co0.15Al0.05O2 cathodes and its effects on capacity and power
journal, August 2004
- Zhuang, Guorong V.; Chen, Guoying; Shim, Joongpyo
- Journal of Power Sources, Vol. 134, Issue 2
Storage Characteristics and Surface Basicity Properties of Li-Rich Cathode Materials Used in Lithium Ion Batteries
journal, November 2012
- Zhao, Yujuan; Wang, Suijun; Ren, Wenfeng
- Journal of The Electrochemical Society, Vol. 160, Issue 1
Synthesis, XRD characterization and electrochemical performance of overlithiated LiNiO2
journal, September 1999
- Moshtev, R.; Zlatilova, P.; Vasilev, S.
- Journal of Power Sources, Vol. 81-82
Effect of Residual Lithium Compounds on Layer Ni-Rich Li[Ni 0.7 Mn 0.3 ]O 2
journal, January 2014
- Cho, Dae-Hyun; Jo, Chang-Heum; Cho, Woosuk
- Journal of The Electrochemical Society, Vol. 161, Issue 6
Quantitative analysis of Ni2+/Ni3+ in Li[NixMnyCoz]O2 cathode materials: Non-linear least-squares fitting of XPS spectra
journal, May 2018
- Fu, Zewei; Hu, Juntao; Hu, Wenlong
- Applied Surface Science, Vol. 441
X-ray photoelectron spectroscopic chemical state quantification of mixed nickel metal, oxide and hydroxide systems
journal, April 2009
- Biesinger, Mark C.; Payne, Brad P.; Lau, Leo W. M.
- Surface and Interface Analysis, Vol. 41, Issue 4
Resolving surface chemical states in XPS analysis of first row transition metals, oxides and hydroxides: Cr, Mn, Fe, Co and Ni
journal, January 2011
- Biesinger, Mark C.; Payne, Brad P.; Grosvenor, Andrew P.
- Applied Surface Science, Vol. 257, Issue 7, p. 2717-2730
CoO x thin film deposited by CVD as efficient water oxidation catalyst: change of oxidation state in XPS and its correlation to electrochemical activity
journal, January 2016
- Weidler, Natascha; Paulus, Sarina; Schuch, Jona
- Physical Chemistry Chemical Physics, Vol. 18, Issue 16
X-ray Photoelectron Spectroscopic Investigation of Plasma-Enhanced Chemical Vapor Deposited NiO x , NiO x (OH) y , and CoNiO x (OH) y : Influence of the Chemical Composition on the Catalytic Activity for the Oxygen Evolution Reaction
journal, March 2017
- Weidler, Natascha; Schuch, Jona; Knaus, Florian
- The Journal of Physical Chemistry C, Vol. 121, Issue 12