Li 8 MnO 6 : A Novel Cathode Material with Only Anionic Redox

Luo, Ningjing; Feng, Lianggang; Yin, Huimin; Stein, Andreas; Huang, Shuping; Hou, Zhufeng; Truhlar, Donald G.

doi:10.1021/acsami.2c06173

Li ₈ MnO ₆ : A Novel Cathode Material with Only Anionic Redox

Journal Article · 23 June 2022 · ACS Applied Materials and Interfaces

DOI:https://doi.org/10.1021/acsami.2c06173· OSTI ID:1978275

Luo, Ningjing ^[1]; Feng, Lianggang ^[2]; Yin, Huimin ^[2]; ^[3]; ^[4]; ^[5]; ^[6]

College of Chemistry, Fuzhou University, Fuzhou, Fujian 350108, China; OSTI
College of Chemistry, Fuzhou University, Fuzhou, Fujian 350108, China
Department of Chemistry, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States
College of Chemistry, Fuzhou University, Fuzhou, Fujian 350108, China; Fujian Provincial Key Laboratory of Electrochemical Energy Storage Materials, Fuzhou, Fujian 350108, China
State Key Laboratory of Structural Chemistry, Chinese Academy of Sciences, Fujian Institute of Research on the Structure of Matter, Fuzhou, Fujian 350002, China
Department of Chemistry, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States; Chemical Theory Center and Minnesota Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States

Not provided.

Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0008688

OSTI ID:: 1978275

Journal Information:: ACS Applied Materials and Interfaces, Journal Name: ACS Applied Materials and Interfaces Journal Issue: 26 Vol. 14; ISSN 1944-8244

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

References (67)

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
Thermodynamic limit for synthesis of metastable inorganic materials Aykol, Muratahan; Dwaraknath, Shyam S.; Sun, Wenhao Science Advances, Vol. 4, Issue 4 https://doi.org/10.1126/sciadv.aaq0148	journal	April 2018
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies Kirklin, Scott; Saal, James E.; Meredig, Bryce npj Computational Materials, Vol. 1, Issue 1 https://doi.org/10.1038/npjcompumats.2015.10	journal	December 2015
Enabling the high capacity of lithium-rich anti-fluorite lithium iron oxide by simultaneous anionic and cationic redox Zhan, Chun; Yao, Zhenpeng; Lu, Jun Nature Energy, Vol. 2, Issue 12 https://doi.org/10.1038/s41560-017-0043-6	journal	December 2017
Polaronic trapping of electrons and holes by native defects in anatase TiO 2 Morgan, Benjamin J.; Watson, Graeme W. Physical Review B, Vol. 80, Issue 23 https://doi.org/10.1103/PhysRevB.80.233102	journal	December 2009
The Li-Ion Rechargeable Battery: A Perspective Goodenough, John B.; Park, Kyu-Sung Journal of the American Chemical Society, Vol. 135, Issue 4 https://doi.org/10.1021/ja3091438	journal	January 2013
Factors affecting Li mobility in spinel LiMn2O4—A first-principles study by GGA and GGA+U methods Xu, Bo; Meng, Shirley Journal of Power Sources, Vol. 195, Issue 15 https://doi.org/10.1016/j.jpowsour.2010.02.060	journal	August 2010
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
High-capacity electrode materials for rechargeable lithium batteries: Li ₃ NbO ₄ -based system with cation-disordered rocksalt structure Yabuuchi, Naoaki; Takeuchi, Mitsue; Nakayama, Masanobu Proceedings of the National Academy of Sciences, Vol. 112, Issue 25 https://doi.org/10.1073/pnas.1504901112	journal	June 2015
The structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materials Seo, Dong-Hwa; Lee, Jinhyuk; Urban, Alexander Nature Chemistry, Vol. 8, Issue 7 https://doi.org/10.1038/nchem.2524	journal	May 2016
A new active Li–Mn–O compound for high energy density Li-ion batteries Freire, M.; Kosova, N. V.; Jordy, C. Nature Materials, Vol. 15, Issue 2 https://doi.org/10.1038/nmat4479	journal	November 2015
Approaching chemical accuracy with density functional calculations: Diatomic energy corrections Grindy, Scott; Meredig, Bryce; Kirklin, Scott Physical Review B, Vol. 87, Issue 7 https://doi.org/10.1103/PhysRevB.87.075150	journal	February 2013
Polaronic contributions to oxidation and hole conductivity in acceptor-doped BaZrO 3 Lindman, Anders; Erhart, Paul; Wahnström, Göran Physical Review B, Vol. 94, Issue 7 https://doi.org/10.1103/PhysRevB.94.075204	journal	August 2016
Design Strategies of Safe Electrolytes for Preventing Thermal Runaway in Lithium Ion Batteries Tian, Xiaolu; Yi, Yikun; Fang, Binren Chemistry of Materials, Vol. 32, Issue 23 https://doi.org/10.1021/acs.chemmater.0c02428	journal	November 2020
Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases Marenich, Aleksandr V.; Jerome, Steven V.; Cramer, Christopher J. Journal of Chemical Theory and Computation, Vol. 8, Issue 2, p. 527-541 https://doi.org/10.1021/ct200866d	journal	February 2012
Low hole polaron migration barrier in lithium peroxide Ong, Shyue Ping; Mo, Yifei; Ceder, Gerbrand Physical Review B, Vol. 85, Issue 8 https://doi.org/10.1103/PhysRevB.85.081105	journal	February 2012
A review on progress of lithium-rich manganese-based cathodes for lithium ion batteries Ji, Xueqian; Xia, Qing; Xu, Yuxing Journal of Power Sources, Vol. 487 https://doi.org/10.1016/j.jpowsour.2020.229362	journal	March 2021
Anionic Oxygen Redox in the High-Lithium Material Li ₈ SnO ₆ Luo, Ningjing; Hou, Zhufeng; Zheng, Cheng Chemistry of Materials, Vol. 33, Issue 3 https://doi.org/10.1021/acs.chemmater.0c03259	journal	January 2021
New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design Belsky, Alec; Hellenbrandt, Mariette; Karen, Vicky Lynn Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3 https://doi.org/10.1107/S0108768102006948	journal	May 2002
Synthesis and electrochemistry of Li3MnO4: Mn in the +5 oxidation state Saint, Juliette A.; Doeff, Marca M.; Reed, John Journal of Power Sources, Vol. 172, Issue 1 https://doi.org/10.1016/j.jpowsour.2007.07.027	journal	October 2007
Vacancies and small polarons in SrTiO 3 Janotti, Anderson; Varley, Joel B.; Choi, Minseok Physical Review B, Vol. 90, Issue 8 https://doi.org/10.1103/PhysRevB.90.085202	journal	August 2014
The thermodynamic scale of inorganic crystalline metastability Sun, Wenhao; Dacek, Stephen T.; Ong, Shyue Ping Science Advances, Vol. 2, Issue 11 https://doi.org/10.1126/sciadv.1600225	journal	November 2016
The Spinel Phase of LiMn[sub 2]O[sub 4] as a Cathode in Secondary Lithium Cells Tarascon, J. M. Journal of The Electrochemical Society, Vol. 138, Issue 10 https://doi.org/10.1149/1.2085330	journal	January 1991
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 111, Issue 15 https://doi.org/10.1063/1.480097	journal	October 1999
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Phospho-olivines as Positive-Electrode Materials for Rechargeable Lithium Batteries Padhi, A. K. Journal of The Electrochemical Society, Vol. 144, Issue 4, p. 1188-1194 https://doi.org/10.1149/1.1837571	journal	April 1997
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Physical Review B, Vol. 52, Issue 8 https://doi.org/10.1103/PhysRevB.52.R5467	journal	August 1995
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Visualization of O-O peroxo-like dimers in high-capacity layered oxides for Li-ion batteries McCalla, E.; Abakumov, A. M.; Saubanere, M. Science, Vol. 350, Issue 6267 https://doi.org/10.1126/science.aac8260	journal	December 2015
Transition-Metal-Doped M-Li ₈ ZrO ₆ (M = Mn, Fe, Co, Ni, Cu, Ce) as High-Specific-Capacity Li-Ion Battery Cathode Materials: Synthesis, Electrochemistry, and Quantum Mechanical Characterization Huang, Shuping; Wilson, Benjamin E.; Smyrl, William H. Chemistry of Materials, Vol. 28, Issue 3 https://doi.org/10.1021/acs.chemmater.5b03554	journal	January 2016
Understanding the Roles of Anionic Redox and Oxygen Release during Electrochemical Cycling of Lithium-Rich Layered Li ₄ FeSbO ₆ McCalla, Eric; Sougrati, Moulay Tahar; Rousse, Gwenaelle Journal of the American Chemical Society, Vol. 137, Issue 14 https://doi.org/10.1021/jacs.5b01424	journal	April 2015
Efficacy of the DFT + U formalism for modeling hole polarons in perovskite oxides Erhart, Paul; Klein, Andreas; Åberg, Daniel Physical Review B, Vol. 90, Issue 3 https://doi.org/10.1103/PhysRevB.90.035204	journal	July 2014
Conduction and Surface Effects in Cathode Materials: Li ₈ ZrO ₆ and Doped Li ₈ ZrO ₆ Huang, Shuping; Fang, Yuan; Wang, Bo The Journal of Physical Chemistry C, Vol. 120, Issue 18 https://doi.org/10.1021/acs.jpcc.6b02077	journal	May 2016
Novel Lithium-Ion Cathode Materials Based on Layered Manganese Oxides Ammundsen, B.; Paulsen, J. Advanced Materials, Vol. 13, Issue 12-13 https://doi.org/10.1002/1521-4095(200107)13:12/13<943::AID-ADMA943>3.0.CO;2-J	journal	July 2001
Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds Chevrier, V. L.; Ong, S. P.; Armiento, R. Physical Review B, Vol. 82, Issue 7 https://doi.org/10.1103/PhysRevB.82.075122	journal	August 2010
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Nonflammable Electrolytes for Lithium Ion Batteries Enabled by Ultraconformal Passivation Interphases Cao, Xia; Xu, Yaobin; Zhang, Linchao ACS Energy Letters, Vol. 4, Issue 10 https://doi.org/10.1021/acsenergylett.9b01926	journal	September 2019
The Impact of Electric Vehicle Demand and Battery Recycling on Price Dynamics of Lithium-Ion Battery Cathode Materials: A Vector Error Correction Model (VECM) Analysis Mo, Jung; Jeon, Wooyoung Sustainability, Vol. 10, Issue 8 https://doi.org/10.3390/su10082870	journal	August 2018
Influence of the exchange screening parameter on the performance of screened hybrid functionals Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F. The Journal of Chemical Physics, Vol. 125, Issue 22 https://doi.org/10.1063/1.2404663	journal	December 2006
The intriguing question of anionic redox in high-energy density cathodes for Li-ion batteries Saubanère, M.; McCalla, E.; Tarascon, J. -M. Energy & Environmental Science, Vol. 9, Issue 3 https://doi.org/10.1039/C5EE03048J	journal	January 2016
Reversible Mn2+/Mn4+ double redox in lithium-excess cathode materials Lee, Jinhyuk; Kitchaev, Daniil A.; Kwon, Deok-Hwang Nature, Vol. 556, Issue 7700 https://doi.org/10.1038/s41586-018-0015-4	journal	April 2018
A Cobalt‐Free Li(Li _0.17 Ni _0.17 Fe _0.17 Mn _0.49 )O ₂ Cathode with More Oxygen‐Involving Charge Compensation for Lithium‐Ion Batteries Wei, Hezhuan; Cheng, Xiaolu; Fan, Hongwei ChemSusChem https://doi.org/10.1002/cssc.201900241	journal	April 2019
Spinel LiMn ₂ O ₄ Nanorods as Lithium Ion Battery Cathodes Kim, Do Kyung; Muralidharan, P.; Lee, Hyun-Wook Nano Letters, Vol. 8, Issue 11 https://doi.org/10.1021/nl8024328	journal	November 2008
Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations Mosey, Nicholas J.; Liao, Peilin; Carter, Emily A. The Journal of Chemical Physics, Vol. 129, Issue 1 https://doi.org/10.1063/1.2943142	journal	July 2008
Computational understanding of Li-ion batteries Urban, Alexander; Seo, Dong-Hwa; Ceder, Gerbrand npj Computational Materials, Vol. 2, Issue 1 https://doi.org/10.1038/npjcompumats.2016.2	journal	March 2016
Interplay of cation and anion redox in Li ₄ Mn ₂ O ₅ cathode material and prediction of improved Li ₄ (Mn,M) ₂ O ₅ electrodes for Li-ion batteries Yao, Zhenpeng; Kim, Soo; He, Jiangang Science Advances, Vol. 4, Issue 5 https://doi.org/10.1126/sciadv.aao6754	journal	May 2018
Taming lithium metal through seeded growth Yao, Yan National Science Review, Vol. 4, Issue 1 https://doi.org/10.1093/nsr/nww084	journal	January 2017
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
DFT+ U study of self-trapping, trapping, and mobility of oxygen-type hole polarons in barium stannate Geneste, Grégory; Amadon, Bernard; Torrent, Marc Physical Review B, Vol. 96, Issue 13 https://doi.org/10.1103/PhysRevB.96.134123	journal	October 2017
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Effective Electrochemical Charge Storage in the High-Lithium Compound Li ₈ ZrO ₆ Tran, Nam; Spindler, Brian D.; Yakovenko, Andrey A. ACS Applied Energy Materials, Vol. 2, Issue 2 https://doi.org/10.1021/acsaem.8b01819	journal	January 2019
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Lithium Extraction Mechanism in Li-Rich Li ₂ MnO ₃ Involving Oxygen Hole Formation and Dimerization Chen, Hungru; Islam, M. Saiful Chemistry of Materials, Vol. 28, Issue 18 https://doi.org/10.1021/acs.chemmater.6b02870	journal	September 2016
New O2/P2-type Li-Excess Layered Manganese Oxides as Promising Multi-Functional Electrode Materials for Rechargeable Li/Na Batteries Yabuuchi, Naoaki; Hara, Ryo; Kajiyama, Masataka Advanced Energy Materials, Vol. 4, Issue 13 https://doi.org/10.1002/aenm.201301453	journal	May 2014
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) Saal, James E.; Kirklin, Scott; Aykol, Muratahan JOM, Vol. 65, Issue 11 https://doi.org/10.1007/s11837-013-0755-4	journal	September 2013
A review of rechargeable batteries for portable electronic devices Liang, Yeru; Zhao, Chen‐Zi; Yuan, Hong InfoMat, Vol. 1, Issue 1 https://doi.org/10.1002/inf2.12000	journal	March 2019
A New Candidate in Polyanionic Compounds for a Potassium-Ion Battery Cathode: KTiOPO₄ Huang, Jiajia; Cai, Xu; Yin, Huimin The Journal of Physical Chemistry Letters, Vol. 12, Issue 11 https://doi.org/10.1021/acs.jpclett.1c00286	journal	March 2021
A review of lithium ion battery failure mechanisms and fire prevention strategies Wang, Qingsong; Mao, Binbin; Stoliarov, Stanislav I. Progress in Energy and Combustion Science, Vol. 73 https://doi.org/10.1016/j.pecs.2019.03.002	journal	July 2019
Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes Wang, Bo; Li, Shaohong L.; Truhlar, Donald G. Journal of Chemical Theory and Computation, Vol. 10, Issue 12 https://doi.org/10.1021/ct500790p	journal	November 2014
Lithium-ion rechargeable batteries with LiCoO2 and carbon electrodes: the LiCoO2/C system Ozawa, K. Solid State Ionics, Vol. 69, Issue 3-4 https://doi.org/10.1016/0167-2738(94)90411-1	journal	August 1994
High-Energy Cathode Materials (Li ₂ MnO ₃ –LiMO ₂ ) for Lithium-Ion Batteries Yu, Haijun; Zhou, Haoshen The Journal of Physical Chemistry Letters, Vol. 4, Issue 8 https://doi.org/10.1021/jz400032v	journal	March 2013
Design principles for solid-state lithium superionic conductors Wang, Yan; Richards, William Davidson; Ong, Shyue Ping Nature Materials, Vol. 14, Issue 10 https://doi.org/10.1038/nmat4369	journal	August 2015
Reversible Oxygen Participation to the Redox Processes Revealed for Li _1.20 Mn _0.54 Co _0.13 Ni _0.13 O ₂ Koga, Hideyuki; Croguennec, Laurence; Ménétrier, Michel Journal of The Electrochemical Society, Vol. 160, Issue 6 https://doi.org/10.1149/2.038306jes	journal	January 2013
A reflection on lithium-ion battery cathode chemistry Manthiram, Arumugam Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-15355-0	journal	March 2020
Dynamics of Coupled Lithium/Electron Diffusion in TiO ₂ Polymorphs Kerisit, Sebastien; Rosso, Kevin M.; Yang, Zhenguo The Journal of Physical Chemistry C, Vol. 113, Issue 49 https://doi.org/10.1021/jp9064517	journal	November 2009
Y-doped Li ₈ ZrO ₆ : A Li-Ion Battery Cathode Material with High Capacity Huang, Shuping; Wilson, Benjamin E.; Wang, Bo Journal of the American Chemical Society, Vol. 137, Issue 34 https://doi.org/10.1021/jacs.5b04690	journal	August 2015

Similar Records

Li₈MnO₆: A Novel Cathode Material with Only Anionic Redox

Journal Article · 2022 · ACS Applied Materials and Interfaces · OSTI ID:2311169

Anionic Oxygen Redox in the High-Lithium Material Li₈SnO₆

Journal Article · 2021 · Chemistry of Materials · OSTI ID:1771012

Anion-redox nanolithia cathodes for Li-ion batteries

Journal Article · 2016 · Nature Energy · OSTI ID:1529959

Related Subjects

Materials Science
Science & Technology - Other Topics

Li 8 MnO 6 : A Novel Cathode Material with Only Anionic Redox

Citation Formats

References (67)

Similar Records

Related Subjects

Li ₈ MnO ₆ : A Novel Cathode Material with Only Anionic Redox