Oxygen-Rich Lithium Oxide Phases Formed at High Pressure for Potential Lithium-Air Battery Electrode

Yang, Wenge; Kim, Duck Young; Yang, Liuxiang; Li, Nana; Tang, Lingyun; Amine, Khalil; Mao, Ho-Kwang

doi:10.1002/advs.201600453

Title: Oxygen-Rich Lithium Oxide Phases Formed at High Pressure for Potential Lithium-Air Battery Electrode

Journal Article · Fri May 19 00:00:00 EDT 2017 · Advanced Science

DOI:https://doi.org/10.1002/advs.201600453· OSTI ID:1358119

Yang, Wenge ^[1]; Kim, Duck Young ^[2]; Yang, Liuxiang ^[1]; Li, Nana ^[2]; Tang, Lingyun ^[1]; Amine, Khalil ^[3]; Mao, Ho-Kwang ^[1]

Center for High Pressure Science and Technology Advanced Research (HPSTAR), Shanghai 201203 China, High Pressure Synergetic Consortium (HPSynC), Geophysical Laboratory, Carnegie Institution of Washington, 9700 S Cass Avenue, Argonne IL 60439 USA
Center for High Pressure Science and Technology Advanced Research (HPSTAR), Shanghai 201203 China
Chemical Science & Engineering Division, Argonne National Laboratory, 9700 S Cass Avenue Argonne IL 60439 USA

The lithium–air battery has great potential of achieving specific energy density comparable to that of gasoline. Several lithium oxide phases involved in the charge–discharge process greatly affect the overall performance of lithium–air batteries. One of the key issues is linked to the environmental oxygen‐rich conditions during battery cycling. Here, the theoretical prediction and experimental confirmation of new stable oxygen‐rich lithium oxides under high pressure conditions are reported. Three new high pressure oxide phases that form at high temperature and pressure are identified: Li ₂ O ₃ , LiO ₂ , and LiO ₄ . The LiO ₂ and LiO ₄ consist of a lithium layer sandwiched by an oxygen ring structure inherited from high pressure ε‐O ₈ phase, while Li ₂ O ₃ inherits the local arrangements from ambient LiO ₂ and Li ₂ O ₂ phases. These novel lithium oxides beyond the ambient Li ₂ O, Li ₂ O ₂ , and LiO ₂ phases show great potential in improving battery design and performance in large battery applications under extreme conditions.

View Journal Article

Cite

Export

Save

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-99ER45775; DE‐FG02‐99ER45775

OSTI ID:: 1358119

Alternate ID(s):: OSTI ID: 1392710

Journal Information:: Advanced Science, Journal Name: Advanced Science; ISSN 2198-3844

Publisher:: WileyCopyright Statement

Country of Publication:: Germany

Language:: English

Citation Metrics:

Cited by: 20 works

Citation information provided by
Web of Science

References (28)

High-pressure structure of Li2CO3 Grzechnik, Andrzej; Bouvier, Pierre; Farina, Luca Journal of Solid State Chemistry, Vol. 173, Issue 1 https://doi.org/10.1016/S0022-4596(03)00053-7	journal	June 2003
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
Unexpected Stable Stoichiometries of Sodium Chlorides Zhang, W.; Oganov, A. R.; Goncharov, A. F. Science, Vol. 342, Issue 6165 https://doi.org/10.1126/science.1244989	journal	December 2013
Phonons and related crystal properties from density-functional perturbation theory Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea Reviews of Modern Physics, Vol. 73, Issue 2 https://doi.org/10.1103/RevModPhys.73.515	journal	July 2001
A lithium–oxygen battery based on lithium superoxide Lu, Jun; Jung Lee, Yun; Luo, Xiangyi Nature, Vol. 529, Issue 7586, p. 377-382 https://doi.org/10.1038/nature16484	journal	January 2016
Interfacial Effects on Lithium Superoxide Disproportionation in Li-O ₂ Batteries Zhai, Dengyun; Lau, Kah Chun; Wang, Hsien-Hau Nano Letters, Vol. 15, Issue 2 https://doi.org/10.1021/nl503943z	journal	January 2015
FeO2 and FeOOH under deep lower-mantle conditions and Earth’s oxygen–hydrogen cycles Hu, Qingyang; Kim, Duck Young; Yang, Wenge Nature, Vol. 534, Issue 7606 https://doi.org/10.1038/nature18018	journal	June 2016
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
Thermal Stability of Li ₂ O ₂ and Li ₂ O for Li-Air Batteries: In Situ XRD and XPS Studies Yao, Koffi P. C.; Kwabi, David G.; Quinlan, Ronald A. Journal of The Electrochemical Society, Vol. 160, Issue 6 https://doi.org/10.1149/2.069306jes	journal	January 2013
Observation of an O8 molecular lattice in the ɛ phase of solid oxygen Lundegaard, Lars F.; Weck, Gunnar; McMahon, Malcolm I. Nature, Vol. 443, Issue 7108 https://doi.org/10.1038/nature05174	journal	September 2006
The discharge rate capability of rechargeable Li–O2 batteries Lu, Yi-Chun; Kwabi, David G.; Yao, Koffi P. C. Energy & Environmental Science, Vol. 4, Issue 8 https://doi.org/10.1039/c1ee01500a	journal	January 2011
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Possible Existence of Alkali Metal Orthocarbonates at High Pressure Čančarević, Željko P.; Schön, J. Christian; Jansen, Martin Chemistry - A European Journal, Vol. 13, Issue 26 https://doi.org/10.1002/chem.200601637	journal	September 2007
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Aprotic and Aqueous Li–O₂ Batteries Lu, Jun; Li, Li; Park, Jin-Bum Chemical Reviews, Vol. 114, Issue 11, p. 5611-5640 https://doi.org/10.1021/cr400573b	journal	April 2014
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Perdew, John P.; Chevary, J. A.; Vosko, S. H. Physical Review B, Vol. 46, Issue 11 https://doi.org/10.1103/PhysRevB.46.6671	journal	September 1992
A rechargeable room-temperature sodium superoxide (NaO₂) battery Hartmann, Pascal; Bender, Conrad L.; Vračar, Miloš Nature Materials, Vol. 12, Issue 3, p. 228-232 https://doi.org/10.1038/nmat3486	journal	December 2012
Evolution of Li ₂ O ₂ Growth and Its Effect on Kinetics of Li–O ₂ Batteries Xia, Chun; Waletzko, Michael; Chen, Limei ACS Applied Materials & Interfaces, Vol. 6, Issue 15 https://doi.org/10.1021/am5010943	journal	July 2014
Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system Drozdov, A. P.; Eremets, M. I.; Troyan, I. A. Nature, Vol. 525, Issue 7567 https://doi.org/10.1038/nature14964	journal	August 2015
Stable magnesium peroxide at high pressure Lobanov, Sergey S.; Zhu, Qiang; Holtgrewe, Nicholas Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep13582	journal	September 2015
A Low-Overpotential Potassium–Oxygen Battery Based on Potassium Superoxide Ren, Xiaodi; Wu, Yiying Journal of the American Chemical Society, Vol. 135, Issue 8, p. 2923-2926 https://doi.org/10.1021/ja312059q	journal	February 2013
The Lithium-Oxygen Battery with Ether-Based Electrolytes Freunberger, Stefan A.; Chen, Yuhui; Drewett, Nicholas E. Angewandte Chemie International Edition, Vol. 50, Issue 37, p. 8609-8613 https://doi.org/10.1002/anie.201102357	journal	July 2011
Li–O₂ and Li–S batteries with high energy storage Bruce, Peter G.; Freunberger, Stefan A.; Hardwick, Laurence J. Nature Materials, Vol. 11, Issue 1, p. 19-29 https://doi.org/10.1038/nmat3191	journal	January 2012
Formation of Li ₃ O ₄ nano particles in the discharge products of non-aqueous lithium–oxygen batteries leads to lower charge overvoltage Shi, L.; Xu, A.; Zhao, T. S. Physical Chemistry Chemical Physics, Vol. 17, Issue 44 https://doi.org/10.1039/C5CP03886C	journal	January 2015
Evidence for lithium superoxide-like species in the discharge product of a Li–O₂ battery Yang, Junbing; Zhai, Dengyun; Wang, Hsien-Hau Physical Chemistry Chemical Physics, Vol. 15, Issue 11, p. 3764-3771 https://doi.org/10.1039/c3cp00069a	journal	January 2013
Cycling Li-O2 batteries via LiOH formation and decomposition Liu, T.; Leskes, M.; Yu, W. Science, Vol. 350, Issue 6260 https://doi.org/10.1126/science.aac7730	journal	October 2015
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Disproportionation in Li–O₂ Batteries Based on a Large Surface Area Carbon Cathode Zhai, Dengyun; Wang, Hsien-Hau; Yang, Junbing Journal of the American Chemical Society, Vol. 135, Issue 41, p. 15364-15372 https://doi.org/10.1021/ja403199d	journal	October 2013

Similar Records

Pressure-induced phase and chemical transformations of lithium peroxide (Li₂O₂ )

Journal Article · Wed Aug 24 00:00:00 EDT 2016 · Journal of Chemical Physics · OSTI ID:1358119

Dunuwille, Mihindra; Kim, Minseob; Yoo, Choong-Shik

Density functional investigation of the thermodynamic stability of lithium oxide bulk crystalline structures as a function of oxygen pressure.

Journal Article · Sat Jan 01 00:00:00 EST 2011 · Journal of Physical Chemistry C · OSTI ID:1358119

Lau, K C; Curtiss, L A; Greeley, J

Oxygen reduction by lithium on model carbon and oxidized carbon structures

Journal Article · Sat Jan 01 00:00:00 EST 2011 · Journal of the Electrochemical Society · OSTI ID:1358119

Xu, Ye; Shelton, Jr, William Allison

Title: Oxygen-Rich Lithium Oxide Phases Formed at High Pressure for Potential Lithium-Air Battery Electrode

Citation Formats

References (28)

Similar Records

Related Subjects