Correlation between long range and local structural changes in Ni-rich layered materials during charge and discharge process

doi:10.1016/j.jpowsour.2018.11.053

Title: Correlation between long range and local structural changes in Ni-rich layered materials during charge and discharge process

Abstract

Ni-rich cathode materials can deliver higher energy density with a lower cost compared with other conventional layered oxide materials. However, the cycling performance of Ni-rich materials needs further improvement, and the irreversible phase transformation related to the cell failure is not fully understood yet. Although an H1-H2-H3 structural change process is revealed, a more specific explanation about the difference of these hexagonal phases is needed for deeper comprehension and further targeted modification of Ni-rich materials. In this work, the different phase transformation mechanisms of LiNi_0.6Co_0.2Mn_0.2O₂ (NCM622) and LiNi_0.8Co_0.1Mn_0.1O₂ (NCM811) are investigated by C X-ray diffraction (XRD) measurement, and the relationship between structural change and capacity degradation is discussed, showing that H3 phase can be harmful for cycling. In addition, Li-6 solid state nuclear magnetic resonance (ss-NMR) experiments are carried out for detecting the Li chemical environment at different state of charge, and the data can be associated with structural change obtained from in operando XRD results. From the analysis mentioned above, a new explanation of H1/H2/H3 is given, and a relationship between long range and local structural change has been put forward for the first time.

Authors:

^[1]; Hong, Chaoyu ^[1]; Guan, Xiaoyun ^[1]; Xiang, Yuxuan ^[1]; Liu, Xiangsi ^[1]; Xu, Gui-Liang ^[2]; Liu, Rui ^[1]; Zhong, Guiming ^[3]; Zheng, Feng ^[1]; Li, Yixiao ^[1]; Zhang, Xiaoyi ^[2]; Ren, Yang ^[2]; Chen, Zonghai ^[2];

^[4]; Yang, Yong ^[1]

Xiamen Univ. (China)
Argonne National Lab. (ANL), Lemont, IL (United States)
Chinese Academy of Sciences (CAS), Xiamen (China)
Argonne National Lab. (ANL), Lemont, IL (United States); Imam Abdulrahman Bin Faisal Univ. (Saudi Arabia)

Publication Date:: 2018-11-29

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Org.:: National Key Research and Development Program of China; National Natural Science Foundation of China (NNSFC); USDOE Office of Energy Efficiency and Renewable Energy (EERE) - Office of Vehicle Technologies (VTO) - Battery Materials Research (BMR) Program; USDOE

OSTI Identifier:: 1546614

Alternate Identifier(s):: OSTI ID: 1636553

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Power Sources

Additional Journal Information:: Journal Volume: 412; Journal Issue: C; Journal ID: ISSN 0378-7753

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Li local environment; Ni-rich materials; in operando XRD; solid-state NMR; structural change

Citation Formats


                    Zheng, Shiyao, Hong, Chaoyu, Guan, Xiaoyun, Xiang, Yuxuan, Liu, Xiangsi, Xu, Gui-Liang, Liu, Rui, Zhong, Guiming, Zheng, Feng, Li, Yixiao, Zhang, Xiaoyi, Ren, Yang, Chen, Zonghai, Amine, Khalil, and Yang, Yong. Correlation between long range and local structural changes in Ni-rich layered materials during charge and discharge process.  United States: N. p., 2018. 
        Web.  doi:10.1016/j.jpowsour.2018.11.053.

Copy to clipboard


                    Zheng, Shiyao, Hong, Chaoyu, Guan, Xiaoyun, Xiang, Yuxuan, Liu, Xiangsi, Xu, Gui-Liang, Liu, Rui, Zhong, Guiming, Zheng, Feng, Li, Yixiao, Zhang, Xiaoyi, Ren, Yang, Chen, Zonghai, Amine, Khalil, & Yang, Yong. Correlation between long range and local structural changes in Ni-rich layered materials during charge and discharge process.  United States.  doi:10.1016/j.jpowsour.2018.11.053.

Copy to clipboard


                    Zheng, Shiyao, Hong, Chaoyu, Guan, Xiaoyun, Xiang, Yuxuan, Liu, Xiangsi, Xu, Gui-Liang, Liu, Rui, Zhong, Guiming, Zheng, Feng, Li, Yixiao, Zhang, Xiaoyi, Ren, Yang, Chen, Zonghai, Amine, Khalil, and Yang, Yong. Thu .  
        "Correlation between long range and local structural changes in Ni-rich layered materials during charge and discharge process".  United States.  doi:10.1016/j.jpowsour.2018.11.053.  https://www.osti.gov/servlets/purl/1546614.

Copy to clipboard


                    
@article{osti_1546614,

  title        = {Correlation between long range and local structural changes in Ni-rich layered materials during charge and discharge process},

  author       = {Zheng, Shiyao and Hong, Chaoyu and Guan, Xiaoyun and Xiang, Yuxuan and Liu, Xiangsi and Xu, Gui-Liang and Liu, Rui and Zhong, Guiming and Zheng, Feng and Li, Yixiao and Zhang, Xiaoyi and Ren, Yang and Chen, Zonghai and Amine, Khalil and Yang, Yong},

  abstractNote = {Ni-rich cathode materials can deliver higher energy density with a lower cost compared with other conventional layered oxide materials. However, the cycling performance of Ni-rich materials needs further improvement, and the irreversible phase transformation related to the cell failure is not fully understood yet. Although an H1-H2-H3 structural change process is revealed, a more specific explanation about the difference of these hexagonal phases is needed for deeper comprehension and further targeted modification of Ni-rich materials. In this work, the different phase transformation mechanisms of LiNi0.6Co0.2Mn0.2O2 (NCM622) and LiNi0.8Co0.1Mn0.1O2 (NCM811) are investigated by C X-ray diffraction (XRD) measurement, and the relationship between structural change and capacity degradation is discussed, showing that H3 phase can be harmful for cycling. In addition, Li-6 solid state nuclear magnetic resonance (ss-NMR) experiments are carried out for detecting the Li chemical environment at different state of charge, and the data can be associated with structural change obtained from in operando XRD results. From the analysis mentioned above, a new explanation of H1/H2/H3 is given, and a relationship between long range and local structural change has been put forward for the first time.},

  doi          = {10.1016/j.jpowsour.2018.11.053},

  journal      = {Journal of Power Sources},

  number       = C,

  volume       = 412,

  place        = {United States},

  year         = {2018},

  month        = {11}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Accepted Manuscript (DOE)

Publisher's Version of Record

DOI: 10.1016/j.jpowsour.2018.11.053

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 13 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referencing / citing this record:

Degradation Mechanisms and Mitigation Strategies of Nickel-Rich NMC-Based Lithium-Ion Batteries
journal, October 2019

Li, Tianyu; Yuan, Xiao-Zi; Zhang, Lei
Electrochemical Energy Reviews, Vol. 3, Issue 1
DOI: 10.1007/s41918-019-00053-3

Stable LiNi _0.8 Co _0.1 Mn _0.1 O ₂ |Li Metal Cells with Practical Loading at 30 Degrees C and Elevated Temperatures
journal, January 2019

Markevich, Elena; Salitra, Gregory; Talyosef, Y.
Journal of The Electrochemical Society, Vol. 166, Issue 13
DOI: 10.1149/2.0601913jes

Comprehensive Analysis on Dynamic Heat Generation of LiNi _1/3 Co _1/3 Mn _1/3 O ₂ Coin Cell under Overcharge
journal, January 2019

Liang, Chen; Jiang, Lihua; Ye, Shuliang
Journal of The Electrochemical Society, Vol. 166, Issue 14
DOI: 10.1149/2.0861914jes

Enhanced Electrochemical Performance of LiNi _0.8 Co _0.1 Mn _0.1 O ₂ Cathode with an Ionic Liquid-Based Electrolyte
journal, January 2019

Ma, Chenchong; Wang, Dong; Yang, Yun
Journal of The Electrochemical Society, Vol. 166, Issue 14
DOI: 10.1149/2.1271914jes

Safety Issues in Lithium Ion Batteries: Materials and Cell Design
journal, July 2019

Wu, Xiangkun; Song, Kaifang; Zhang, Xiaoyan
Frontiers in Energy Research, Vol. 7
DOI: 10.3389/fenrg.2019.00065

Similar Records in DOE PAGES and OSTI.GOV collections:

Improving the reversibility of the H2-H3 phase transitions for layered Ni-rich oxide cathode towards retarded structural transition and enhanced cycle stability

Journal Article Wu, Feng ; Liu, Na ; Chen, Lai ; ... - Nano Energy

While the layered Ni-rich LiNi_xCo_yMn_1-x-yO₂ (0.7<1, 0<0.3) cathode materials are expected to deliver high capacity, their moderate cycle lifetime and thermal stability still hinder practical applications. There's often a tradeoff between high capacity and structure stability since more Li⁺ ions delithiated during charging will leave the structure of the layered Ni-rich materials more vulnerable. In this report, we propose that improving the reversibility of H2-H3 phase transition for Ni-rich materials is effective to tackle this challenge. It has been confirmed that the generation of microcracks and structural transformations have been suppressed since the H2-H3 phase transition becomes reversible, while whichmore »« less
Cited by 39
DOI: 10.1016/j.nanoen.2019.02.027

Full Text Available
Overcharge-to-thermal-runaway behavior and safety assessment of commercial lithium-ion cells with different cathode materials: A comparison study

Journal Article Wang, Zhenpo ; Yuan, Jing ; Zhu, Xiaoqing ; ... - Journal of Energy Chemistry

In this paper, overcharge behaviors and thermal runaway (TR) features of large format lithium-ion (Li-ion) cells with different cathode materials (LiFePO₄ (LFP), Li[Ni_1/3Co_1/3Mn_1/3]O₂ (NCM111), Li[Ni_0.6Co_0.2Mn_0.2]O₂ (NCM622) and Li[Ni_0.8Co_0.1Mn_0.1]O₂ (NCM811)) were investigated. The results showed that, under the same overcharge condition, the TR of LFP Li-ion cell occurred earlier compared with the NCM Li-ion cells, indicating its poor overcharge tolerance and high TR risk. However, when TR occurred, LFP Li-ion cell exhibited lower maximum temperature and mild TR response. All NCM Li-ion cells caught fire or exploded during TR, while the LFP Li-ion cell only released a large amount of smokemore »« less
DOI: 10.1016/j.jechem.2020.07.028
Consequences of long-term water exposure for bulk crystal structure and surface composition/chemistry of nickel-rich layered oxide materials for Li-ion batteries

Journal Article Andersen, Henrik L. ; Cheung, Emily A. ; Avdeev, Maxim ; ... - Journal of Power Sources

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 Li_xNi_0.5Co_0.2Mn_0.3O₂ (NCM523) and Li_xNi_0.8Co_0.1Mn_0.1O₂ (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 thismore »« less
DOI: 10.1016/j.jpowsour.2020.228370
From Coating to Dopant: How the Transition Metal Composition Affects Alumina Coatings on Ni-Rich Cathodes

Journal Article Han, Binghong ; Key, Baris ; Lapidus, Saul H. ; ... - ACS Applied Materials and Interfaces

Surface alumina coatings have been shown to be an effective way to improve the stability and cyclability of cathode materials. However, a detailed understanding of the relationship between the surface coatings and the bulk layered oxides is needed to better define the critical cathode–electrolyte interface. In this work, we systematically studied the effect of the composition of Ni-rich LiNi_xMn_yCo_1–x–yO₂ (NMC) on the surface alumina coatings. Changing cathode composition from LiNi_0.5Mn_0.3Co_0.2O₂ (NMC532) to LiNi_0.6Mn_0.2Co_0.2O₂ (NMC622) and LiNi_0.8Mn_0.1Co_0.1O₂ (NMC811) was found to facilitate the diffusion of surface alumina into the bulk after high-temperature annealing. By use of a variety of spectroscopic techniques,more »« less
Cited by 29
DOI: 10.1021/acsami.7b13597

Full Text Available
Review—Multifunctional Separators: A Promising Approach for Improving the Durability and Performance of Li-Ion Batteries

Journal Article Banerjee, Anjan ; Ziv, Baruch ; Shilina, Yuliya ; ... - Journal of the Electrochemical Society

Electrified vehicles require Li-ion batteries (LIBs) with 10-year useful life. We review herein our progress since 2016 in the understanding of dissolved Mn species and LIB performance degradation by multifunctional materials. Multifunctional separators (MFSs), can trap Mn cations, scavenge acid species, and/or dispense alkali metal ions, with significant battery performance benefits: increased capacity retention during electrochemical cycling and improved rate performance. Cells with LiMn₂O₄ (LMO), LiNi_0.6Mn_0.2Co_0.2O₂ (NCM622), or LiNi_0.5Mn_1.5O₄ (LNMO) positive electrodes, graphite negative electrodes, and LiPF₆/mixed organic carbonate solutions were investigated. XRD, ICP-OES, XANES, HR-SEM, FIB-SEM, and MAS-NMR on harvested cell components complemented and aided the interpretation of electrochemicalmore »« less
Cited by 2
DOI: 10.1149/2.0561903jes

Similar Records

Title: Correlation between long range and local structural changes in Ni-rich layered materials during charge and discharge process

Abstract

Citation Formats

Degradation Mechanisms and Mitigation Strategies of Nickel-Rich NMC-Based Lithium-Ion Batteries journal, October 2019

Stable LiNi 0.8 Co 0.1 Mn 0.1 O 2 |Li Metal Cells with Practical Loading at 30 Degrees C and Elevated Temperatures journal, January 2019

Comprehensive Analysis on Dynamic Heat Generation of LiNi 1/3 Co 1/3 Mn 1/3 O 2 Coin Cell under Overcharge journal, January 2019

Enhanced Electrochemical Performance of LiNi 0.8 Co 0.1 Mn 0.1 O 2 Cathode with an Ionic Liquid-Based Electrolyte journal, January 2019

Safety Issues in Lithium Ion Batteries: Materials and Cell Design journal, July 2019

Degradation Mechanisms and Mitigation Strategies of Nickel-Rich NMC-Based Lithium-Ion Batteries
journal, October 2019

Stable LiNi _0.8 Co _0.1 Mn _0.1 O ₂ |Li Metal Cells with Practical Loading at 30 Degrees C and Elevated Temperatures
journal, January 2019

Comprehensive Analysis on Dynamic Heat Generation of LiNi _1/3 Co _1/3 Mn _1/3 O ₂ Coin Cell under Overcharge
journal, January 2019

Enhanced Electrochemical Performance of LiNi _0.8 Co _0.1 Mn _0.1 O ₂ Cathode with an Ionic Liquid-Based Electrolyte
journal, January 2019

Safety Issues in Lithium Ion Batteries: Materials and Cell Design
journal, July 2019