skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Mitigating oxygen release in anionic-redox-active cathode materials by cationic substitution through rational design

Abstract

Density functional theory is coupled with experiment to explore the ability of substitutional doping to improve oxygen stability in Li-rich layered oxide bulk.

Authors:
 [1];  [1];  [2];  [2];  [2]; ORCiD logo [2]; ORCiD logo [2];  [2];  [3];  [3];  [3]; ORCiD logo [4]
  1. Materials Science and Engineering Program, University of California San Diego, La Jolla, USA
  2. Department of Nanoengineering, University of California San Diego, La Jolla, USA
  3. Department of Materials Science and Engineering, National Cheng Kung University, Tainan 70101, Republic of China
  4. Materials Science and Engineering Program, University of California San Diego, La Jolla, USA, Department of Nanoengineering
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1483338
Grant/Contract Number:  
AC02-05CH11231; 7073923
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Materials Chemistry. A
Additional Journal Information:
Journal Name: Journal of Materials Chemistry. A Journal Volume: 6 Journal Issue: 47; Journal ID: ISSN 2050-7488
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Wynn, Thomas A., Fang, Chengcheng, Zhang, Minghao, Liu, Haodong, Davies, Daniel M., Wang, Xuefeng, Lau, Derek, Lee, Jungwoo Z., Huang, Bo-Yuan, Fung, Kuan-Zong, Ni, Chung-Ta, and Meng, Ying Shirley. Mitigating oxygen release in anionic-redox-active cathode materials by cationic substitution through rational design. United Kingdom: N. p., 2018. Web. doi:10.1039/C8TA06296J.
Wynn, Thomas A., Fang, Chengcheng, Zhang, Minghao, Liu, Haodong, Davies, Daniel M., Wang, Xuefeng, Lau, Derek, Lee, Jungwoo Z., Huang, Bo-Yuan, Fung, Kuan-Zong, Ni, Chung-Ta, & Meng, Ying Shirley. Mitigating oxygen release in anionic-redox-active cathode materials by cationic substitution through rational design. United Kingdom. doi:10.1039/C8TA06296J.
Wynn, Thomas A., Fang, Chengcheng, Zhang, Minghao, Liu, Haodong, Davies, Daniel M., Wang, Xuefeng, Lau, Derek, Lee, Jungwoo Z., Huang, Bo-Yuan, Fung, Kuan-Zong, Ni, Chung-Ta, and Meng, Ying Shirley. Tue . "Mitigating oxygen release in anionic-redox-active cathode materials by cationic substitution through rational design". United Kingdom. doi:10.1039/C8TA06296J.
@article{osti_1483338,
title = {Mitigating oxygen release in anionic-redox-active cathode materials by cationic substitution through rational design},
author = {Wynn, Thomas A. and Fang, Chengcheng and Zhang, Minghao and Liu, Haodong and Davies, Daniel M. and Wang, Xuefeng and Lau, Derek and Lee, Jungwoo Z. and Huang, Bo-Yuan and Fung, Kuan-Zong and Ni, Chung-Ta and Meng, Ying Shirley},
abstractNote = {Density functional theory is coupled with experiment to explore the ability of substitutional doping to improve oxygen stability in Li-rich layered oxide bulk.},
doi = {10.1039/C8TA06296J},
journal = {Journal of Materials Chemistry. A},
number = 47,
volume = 6,
place = {United Kingdom},
year = {2018},
month = {12}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C8TA06296J

Save / Share:

Works referenced in this record:

Reversible anionic redox chemistry in high-capacity layered-oxide electrodes
journal, July 2013

  • Sathiya, M.; Rousse, G.; Ramesha, K.
  • Nature Materials, Vol. 12, Issue 9
  • DOI: 10.1038/nmat3699

Improved electron/Li-ion transport and oxygen stability of Mo-doped Li2MnO3
journal, January 2014

  • Gao, Yurui; Ma, Jun; Wang, Xuefeng
  • Journal of Materials Chemistry A, Vol. 2, Issue 13
  • DOI: 10.1039/c3ta15236g

Ab initio study of doping effects on LiMnO 2 and Li 2 MnO 3 cathode materials for Li-ion batteries
journal, January 2015

  • Kong, Fantai; Longo, Roberto C.; Park, Min-Sik
  • Journal of Materials Chemistry A, Vol. 3, Issue 16
  • DOI: 10.1039/C5TA01445J

Challenges for Rechargeable Li Batteries
journal, February 2010

  • Goodenough, John B.; Kim, Youngsik
  • Chemistry of Materials, Vol. 22, Issue 3, p. 587-603
  • DOI: 10.1021/cm901452z

Calculations of Oxygen Stability in Lithium-Rich Layered Cathodes
journal, October 2012

  • Xiao, Penghao; Deng, Z. Q.; Manthiram, A.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 44
  • DOI: 10.1021/jp3058788

Issues and challenges facing rechargeable lithium batteries
journal, November 2001

  • Tarascon, J.-M.; Armand, M.
  • Nature, Vol. 414, Issue 6861, p. 359-367
  • DOI: 10.1038/35104644

Charge-compensation in 3d-transition-metal-oxide intercalation cathodes through the generation of localized electron holes on oxygen
journal, March 2016

  • Luo, Kun; Roberts, Matthew R.; Hao, Rong
  • Nature Chemistry, Vol. 8, Issue 7
  • DOI: 10.1038/nchem.2471

The structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materials
journal, May 2016

  • Seo, Dong-Hwa; Lee, Jinhyuk; Urban, Alexander
  • Nature Chemistry, Vol. 8, Issue 7
  • DOI: 10.1038/nchem.2524

High-Energy Cathode Materials (Li 2 MnO 3 –LiMO 2 ) for Lithium-Ion Batteries
journal, March 2013

  • Yu, Haijun; Zhou, Haoshen
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 8
  • DOI: 10.1021/jz400032v

Performance and design considerations for lithium excess layered oxide positive electrode materials for lithium ion batteries
journal, January 2016

  • Hy, Sunny; Liu, Haodong; Zhang, Minghao
  • Energy & Environmental Science, Vol. 9, Issue 6
  • DOI: 10.1039/C5EE03573B

Uncovering the roles of oxygen vacancies in cation migration in lithium excess layered oxides
journal, January 2014

  • Qian, Danna; Xu, Bo; Chi, Miaofang
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 28
  • DOI: 10.1039/C4CP01799D

XPS Study on Al[sub 2]O[sub 3]- and AlPO[sub 4]-Coated LiCoO[sub 2] Cathode Material for High-Capacity Li Ion Batteries
journal, January 2007

  • Verdier, S.; El Ouatani, L.; Dedryvère, R.
  • Journal of The Electrochemical Society, Vol. 154, Issue 12
  • DOI: 10.1149/1.2789299

Correlation Between Oxygen Vacancy, Microstrain, and Cation Distribution in Lithium-Excess Layered Oxides During the First Electrochemical Cycle
journal, April 2013

  • Fell, Christopher R.; Qian, Danna; Carroll, Kyler J.
  • Chemistry of Materials, Vol. 25, Issue 9
  • DOI: 10.1021/cm4000119

Anion Redox Chemistry in the Cobalt Free 3d Transition Metal Oxide Intercalation Electrode Li[Li 0.2 Ni 0.2 Mn 0.6 ]O 2
journal, August 2016

  • Luo, Kun; Roberts, Matthew R.; Guerrini, Niccoló
  • Journal of the American Chemical Society, Vol. 138, Issue 35
  • DOI: 10.1021/jacs.6b05111

Understanding the Roles of Anionic Redox and Oxygen Release during Electrochemical Cycling of Lithium-Rich Layered Li 4 FeSbO 6
journal, April 2015

  • McCalla, Eric; Sougrati, Moulay Tahar; Rousse, Gwenaelle
  • Journal of the American Chemical Society, Vol. 137, Issue 14
  • DOI: 10.1021/jacs.5b01424

The intriguing question of anionic redox in high-energy density cathodes for Li-ion batteries
journal, January 2016

  • Saubanère, M.; McCalla, E.; Tarascon, J. -M.
  • Energy & Environmental Science, Vol. 9, Issue 3
  • DOI: 10.1039/C5EE03048J

Molybdenum Substitution for Improving the Charge Compensation and Activity of Li 2 MnO 3
journal, June 2014

  • Ma, Jun; Zhou, Yong-Ning; Gao, Yurui
  • Chemistry - A European Journal, Vol. 20, Issue 28
  • DOI: 10.1002/chem.201402727

Improve First-Cycle Efficiency and Rate Performance of Layered-Layered Li 1.2 Mn 0.6 Ni 0.2 O 2 Using Oxygen Stabilizing Dopant
journal, July 2015

  • Li, Jinfeng; Zhan, Chun; Lu, Jun
  • ACS Applied Materials & Interfaces, Vol. 7, Issue 29
  • DOI: 10.1021/acsami.5b04343

Fundamental understanding and practical challenges of anionic redox activity in Li-ion batteries
journal, April 2018


Selective thermal reduction of single-layer MoO3 nanostructures on Au(111)
journal, March 2008


Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995


Selecting Substituent Elements for Li-Rich Mn-Based Cathode Materials by Density Functional Theory (DFT) Calculations
journal, April 2015


Communication—Enhancing the Electrochemical Performance of Lithium-Excess Layered Oxide Li 1.13 Ni 0.3 Mn 0.57 O 2  via a Facile Nanoscale Surface Modification
journal, January 2016

  • Liu, Haodong; Huang, Jiajia; Qian, Danna
  • Journal of The Electrochemical Society, Vol. 163, Issue 6
  • DOI: 10.1149/2.0821606jes

Identifying surface structural changes in layered Li-excess nickel manganese oxides in high voltage lithium ion batteries: A joint experimental and theoretical study
journal, January 2011

  • Xu, Bo; Fell, Christopher R.; Chi, Miaofang
  • Energy & Environmental Science, Vol. 4, Issue 6
  • DOI: 10.1039/c1ee01131f

Improved electrochemical performance of Li[Li0.2Mn0.54Ni0.13Co0.13]O2 by doping with molybdenum for Lithium battery
journal, December 2014

  • Du, Jiangyong; Shan, Zhongqiang; Zhu, Kunlei
  • Journal of Solid State Electrochemistry, Vol. 19, Issue 4
  • DOI: 10.1007/s10008-014-2706-6

Influence of Cationic Substitutions on the Oxygen Loss and Reversible Capacity of Lithium-Rich Layered Oxide Cathodes
journal, March 2011

  • Deng, Z. Q.; Manthiram, A.
  • The Journal of Physical Chemistry C, Vol. 115, Issue 14
  • DOI: 10.1021/jp200375d

AlF3-coated Li(Li0.17Ni0.25Mn0.58)O2 as cathode material for Li-ion batteries
journal, September 2012


Gas–solid interfacial modification of oxygen activity in layered oxide cathodes for lithium-ion batteries
journal, July 2016

  • Qiu, Bao; Zhang, Minghao; Wu, Lijun
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms12108

Oxidation energies of transition metal oxides within the GGA + U framework
journal, May 2006


Visualization of O-O peroxo-like dimers in high-capacity layered oxides for Li-ion batteries
journal, December 2015


Operando Lithium Dynamics in the Li-Rich Layered Oxide Cathode Material via Neutron Diffraction
journal, January 2016


Influence of cationic substitutions on the first charge and reversible capacities of lithium-rich layered oxide cathodes
journal, January 2013

  • Wang, Chih-Chieh; Manthiram, Arumugam
  • Journal of Materials Chemistry A, Vol. 1, Issue 35
  • DOI: 10.1039/c3ta11703k

Tuning the Reversibility of Oxygen Redox in Lithium-Rich Layered Oxides
journal, March 2017


The Effect of Boron Doping on Structure and Electrochemical Performance of Lithium-Rich Layered Oxide Materials
journal, July 2016

  • Liu, Jiatu; Wang, Shuangbao; Ding, Zhengping
  • ACS Applied Materials & Interfaces, Vol. 8, Issue 28
  • DOI: 10.1021/acsami.6b03056

One-Pot Synthesis of Lithium-Rich Cathode Material with Hierarchical Morphology
journal, November 2016