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Title: High-throughput screening of high-capacity electrodes for hybrid Li-ion–Li–O 2 cells

Abstract

A first-ever high throughput computational search for high capacity materials for hybrid Li-ion–Li–O 2batteries.

Authors:
 [1];  [2];  [3];  [3];  [1]
  1. Department of Materials Science and Engineering; Northwestern University; Evanston, USA
  2. Center for Nanoscale Materials; Argonne National Laboratory; Argonne, USA
  3. Chemical Sciences and Engineering Division; Argonne National Laboratory; Argonne, USA
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Electrical Energy Storage (CEES)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1387318
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 16; Journal Issue: 40; Related Information: CEES partners with Argonne National Laboratory (lead); University of Illinois, Urbana-Champaign; Northwest University; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
energy storage (including batteries and capacitors), charge transport, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Kirklin, S., Chan, M. K. Y., Trahey, L., Thackeray, M. M., and Wolverton, C. High-throughput screening of high-capacity electrodes for hybrid Li-ion–Li–O 2 cells. United States: N. p., 2014. Web. doi:10.1039/C4CP03597F.
Kirklin, S., Chan, M. K. Y., Trahey, L., Thackeray, M. M., & Wolverton, C. High-throughput screening of high-capacity electrodes for hybrid Li-ion–Li–O 2 cells. United States. doi:10.1039/C4CP03597F.
Kirklin, S., Chan, M. K. Y., Trahey, L., Thackeray, M. M., and Wolverton, C. Wed . "High-throughput screening of high-capacity electrodes for hybrid Li-ion–Li–O 2 cells". United States. doi:10.1039/C4CP03597F.
@article{osti_1387318,
title = {High-throughput screening of high-capacity electrodes for hybrid Li-ion–Li–O 2 cells},
author = {Kirklin, S. and Chan, M. K. Y. and Trahey, L. and Thackeray, M. M. and Wolverton, C.},
abstractNote = {A first-ever high throughput computational search for high capacity materials for hybrid Li-ion–Li–O2batteries.},
doi = {10.1039/C4CP03597F},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 40,
volume = 16,
place = {United States},
year = {2014},
month = {1}
}

Works referenced in this record:

A Critical Review of Li∕Air Batteries
journal, January 2012

  • Christensen, Jake; Albertus, Paul; Sanchez-Carrera, Roel S.
  • Journal of The Electrochemical Society, Vol. 159, Issue 2, p. R1-R30
  • DOI: 10.1149/2.086202jes

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Metal-Air Batteries with High Energy Density: Li-Air versus Zn-Air
journal, December 2010

  • Lee, Jang-Soo; Tai Kim, Sun; Cao, Ruiguo
  • Advanced Energy Materials, Vol. 1, Issue 1, p. 34-50
  • DOI: 10.1002/aenm.201000010

Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery
journal, February 2010

  • Hummelshøj, J. S.; Blomqvist, J.; Datta, S.
  • The Journal of Chemical Physics, Vol. 132, Issue 7
  • DOI: 10.1063/1.3298994

Efficient Band Gap Prediction for Solids
journal, November 2010


Projector augmented-wave method
journal, December 1994


Lithium ion conduction in Li5A104, Li5GaO4 and Li6ZnO4
journal, August 1976


Electronically conductive phospho-olivines as lithium storage electrodes
journal, September 2002

  • Chung, Sung-Yoon; Bloking, Jason T.; Chiang, Yet-Ming
  • Nature Materials, Vol. 1, Issue 2, p. 123-128
  • DOI: 10.1038/nmat732

Critical aspects in the development of lithium–air batteries
journal, January 2013


High-Throughput Computational Screening of New Li-Ion Battery Anode Materials
journal, September 2012

  • Kirklin, Scott; Meredig, Bryce; Wolverton, Chris
  • Advanced Energy Materials, Vol. 3, Issue 2
  • DOI: 10.1002/aenm.201200593

Review on Li–air batteries—Opportunities, limitations and perspective
journal, February 2011


Anodic TiO2 nanotubes as anode electrode in Li–air and Li-ion batteries
journal, November 2012


First-Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li-Mg-N-H System
journal, September 2007

  • R. Akbarzadeh, A.; Ozoliņš, V.; Wolverton, C.
  • Advanced Materials, Vol. 19, Issue 20
  • DOI: 10.1002/adma.200700843

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Approaching chemical accuracy with density functional calculations: Diatomic energy corrections
journal, February 2013


Synthesis, Characterization, and Structural Modeling of High-Capacity, Dual Functioning MnO 2 Electrode/Electrocatalysts for Li-O 2 Cells
journal, July 2012

  • Trahey, Lynn; Karan, Naba K.; Chan, Maria K. Y.
  • Advanced Energy Materials, Vol. 3, Issue 1
  • DOI: 10.1002/aenm.201200037

Investigation of supported IrO2 as electrocatalyst for the oxygen evolution reaction in proton exchange membrane water electrolyser
journal, February 2014

  • Puthiyapura, Vinod Kumar; Pasupathi, Sivakumar; Su, Huaneng
  • International Journal of Hydrogen Energy, Vol. 39, Issue 5
  • DOI: 10.1016/j.ijhydene.2013.11.056

Battery materials for ultrafast charging and discharging
journal, March 2009

  • Kang, Byoungwoo; Ceder, Gerbrand
  • Nature, Vol. 458, Issue 7235, p. 190-193
  • DOI: 10.1038/nature07853

Fluorinated electrolytes for 5 V lithium-ion battery chemistry
journal, January 2013

  • Zhang, Zhengcheng; Hu, Libo; Wu, Huiming
  • Energy & Environmental Science, Vol. 6, Issue 6
  • DOI: 10.1039/c3ee24414h

Approaching Theoretical Capacity of LiFePO[sub 4] at Room Temperature at High Rates
journal, January 2001

  • Huang, H.; Yin, S. -C.; Nazar, L. F.
  • Electrochemical and Solid-State Letters, Vol. 4, Issue 10
  • DOI: 10.1149/1.1396695

Platinum−Gold Nanoparticles: A Highly Active Bifunctional Electrocatalyst for Rechargeable Lithium−Air Batteries
journal, September 2010

  • Lu, Yi-Chun; Xu, Zhichuan; Gasteiger, Hubert A.
  • Journal of the American Chemical Society, Vol. 132, Issue 35, p. 12170-12171
  • DOI: 10.1021/ja1036572

New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design
journal, May 2002

  • Belsky, Alec; Hellenbrandt, Mariette; Karen, Vicky Lynn
  • Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3
  • DOI: 10.1107/S0108768102006948

Ab initiomolecular dynamics for liquid metals
journal, January 1993


Lithium-Air Batteries: Survey on the Current Status and Perspectives Towards Automotive Applications from a Battery Industry Standpoint
journal, July 2012

  • Park, Myounggu; Sun, Heeyoung; Lee, Hyungbok
  • Advanced Energy Materials, Vol. 2, Issue 7
  • DOI: 10.1002/aenm.201200020

Density-Functional Theory of the Energy Gap
journal, November 1983


Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
journal, March 2012


Rechargeable Lithium Batteries with Aqueous Electrolytes
journal, May 1994


Application of first-principles calculations to the design of rechargeable Li-batteries
journal, May 1997


Quantifying the promise of lithium–air batteries for electric vehicles
journal, January 2014

  • Gallagher, Kevin G.; Goebel, Steven; Greszler, Thomas
  • Energy & Environmental Science, Vol. 7, Issue 5
  • DOI: 10.1039/c3ee43870h

Phospho-olivines as Positive-Electrode Materials for Rechargeable Lithium Batteries
journal, April 1997

  • Padhi, A. K.
  • Journal of The Electrochemical Society, Vol. 144, Issue 4, p. 1188-1194
  • DOI: 10.1149/1.1837571

Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
journal, November 1983


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


New Li+ ion conductors in the system Li4SiO4−Li3AsO4
journal, August 1982


Activated Lithium-Metal-Oxides as Catalytic Electrodes for Li–O2 Cells
journal, January 2011

  • Trahey, L.; Johnson, C. S.; Vaughey, J. T.
  • Electrochemical and Solid-State Letters, Vol. 14, Issue 5
  • DOI: 10.1149/1.3555366

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


All-solid-state lithium ion battery using garnet-type oxide and Li3BO3 solid electrolytes fabricated by screen-printing
journal, September 2013


Vision for Designing High-Energy, Hybrid Li Ion/Li–O 2 Cells
journal, October 2013

  • Thackeray, Michael M.; Chan, Maria K. Y.; Trahey, Lynn
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 21
  • DOI: 10.1021/jz4018464

Electrocatalysts for Nonaqueous Lithium–Air Batteries: Status, Challenges, and Perspective
journal, April 2012

  • Shao, Yuyan; Park, Sehkyu; Xiao, Jie
  • ACS Catalysis, Vol. 2, Issue 5, p. 844-857
  • DOI: 10.1021/cs300036v

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Lithium-air and lithium-sulfur batteries
journal, July 2011

  • Bruce, Peter G.; Hardwick, Laurence J.; Abraham, K. M.
  • MRS Bulletin, Vol. 36, Issue 7
  • DOI: 10.1557/mrs.2011.157

The quickhull algorithm for convex hulls
journal, December 1996

  • Barber, C. Bradford; Dobkin, David P.; Huhdanpaa, Hannu
  • ACM Transactions on Mathematical Software, Vol. 22, Issue 4
  • DOI: 10.1145/235815.235821

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


Lithium-ion batteries. A look into the future
journal, January 2011

  • Scrosati, Bruno; Hassoun, Jusef; Sun, Yang-Kook
  • Energy & Environmental Science, Vol. 4, Issue 9
  • DOI: 10.1039/c1ee01388b

Inhomogeneous Electron Gas
journal, November 1964


Identification of cathode materials for lithium batteries guided by first-principles calculations
journal, April 1998

  • Ceder, G.; Chiang, Y. -M.; Sadoway, D. R.
  • Nature, Vol. 392, Issue 6677
  • DOI: 10.1038/33647

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
journal, September 2013


A Li–O2/CO2 battery
journal, January 2011

  • Takechi, Kensuke; Shiga, Tohru; Asaoka, Takahiko
  • Chemical Communications, Vol. 47, Issue 12, p. 3463-3465
  • DOI: 10.1039/c0cc05176d

Phase equilibria, crystal chemistry and ionic conductivity in the LISICON system Li4GeO4Li2.5Ga0.5GeO4
journal, December 1992


Li 2 O Removal from Li 5 FeO 4 : A Cathode Precursor for Lithium-Ion Batteries
journal, February 2010

  • Johnson, C. S.; Kang, S. -H.; Vaughey, J. T.
  • Chemistry of Materials, Vol. 22, Issue 3
  • DOI: 10.1021/cm902713m

Lithium ion conduction in substituted Li5MO4, M = Al, Fe
journal, November 1987


Lithium−Air Battery: Promise and Challenges
journal, June 2010

  • Girishkumar, G.; McCloskey, B.; Luntz, A. C.
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 14
  • DOI: 10.1021/jz1005384

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


Electrical energy storage for transportation—approaching the limits of, and going beyond, lithium-ion batteries
journal, January 2012

  • Thackeray, Michael M.; Wolverton, Christopher; Isaacs, Eric D.
  • Energy & Environmental Science, Vol. 5, Issue 7
  • DOI: 10.1039/c2ee21892e

New Li+ ion conductors in the system, Li4GeO4-Li3VO4
journal, November 1980


Recent advances in lithium ion battery materials
journal, May 2000


Tin-Based Amorphous Oxide: A High-Capacity Lithium-Ion-Storage Material
journal, May 1997