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

Title: High-throughput computational design of cathode coatings for Li-ion batteries

; ; ; ; ; ; ; ORCiD logo;
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:
DOE Contract Number:  
Resource Type:
Journal Article
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 7; Related Information: CEES partners with Argonne National Laboratory (lead); University of Illinois, Urbana-Champaign; Northwest University; Journal ID: ISSN 2041-1723
Nature Publishing Group
Country of Publication:
United States
energy storage (including batteries and capacitors), charge transport, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Aykol, Muratahan, Kim, Soo, Hegde, Vinay I., Snydacker, David, Lu, Zhi, Hao, Shiqiang, Kirklin, Scott, Morgan, Dane, and Wolverton, C. High-throughput computational design of cathode coatings for Li-ion batteries. United States: N. p., 2016. Web. doi:10.1038/ncomms13779.
Aykol, Muratahan, Kim, Soo, Hegde, Vinay I., Snydacker, David, Lu, Zhi, Hao, Shiqiang, Kirklin, Scott, Morgan, Dane, & Wolverton, C. High-throughput computational design of cathode coatings for Li-ion batteries. United States. doi:10.1038/ncomms13779.
Aykol, Muratahan, Kim, Soo, Hegde, Vinay I., Snydacker, David, Lu, Zhi, Hao, Shiqiang, Kirklin, Scott, Morgan, Dane, and Wolverton, C. Wed . "High-throughput computational design of cathode coatings for Li-ion batteries". United States. doi:10.1038/ncomms13779.
title = {High-throughput computational design of cathode coatings for Li-ion batteries},
author = {Aykol, Muratahan and Kim, Soo and Hegde, Vinay I. and Snydacker, David and Lu, Zhi and Hao, Shiqiang and Kirklin, Scott and Morgan, Dane and Wolverton, C.},
abstractNote = {},
doi = {10.1038/ncomms13779},
journal = {Nature Communications},
issn = {2041-1723},
number = ,
volume = 7,
place = {United States},
year = {2016},
month = {12}

Works referenced in this record:

Role of Alumina Coating on Li−Ni−Co−Mn−O Particles as Positive Electrode Material for Lithium-Ion Batteries
journal, July 2005

  • Myung, Seung-Taek; Izumi, Kentarou; Komaba, Shinichi
  • Chemistry of Materials, Vol. 17, Issue 14, p. 3695-3704
  • DOI: 10.1021/cm050566s

Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states
journal, June 2012

High-throughput and data mining with ab initio methods
journal, December 2004

  • Morgan, Dane; Ceder, Gerbrand; Curtarolo, Stefano
  • Measurement Science and Technology, Vol. 16, Issue 1
  • DOI: 10.1088/0957-0233/16/1/039

Novel LiCoO2 Cathode Material with Al2O3 Coating for a Li Ion Cell
journal, December 2000

  • Cho, Jaephil; Kim, Yong Jeong; Park, Byungwoo
  • Chemistry of Materials, Vol. 12, Issue 12, p. 3788-3791
  • DOI: 10.1021/cm000511k

Comparison of Al2O3- and AlPO4-coated LiCoO2 cathode materials for a Li-ion cell
journal, August 2005

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations
journal, August 2011

  • Hautier, Geoffroy; Jain, Anubhav; Ong, Shyue Ping
  • Chemistry of Materials, Vol. 23, Issue 15
  • DOI: 10.1021/cm200949v

Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations
journal, January 2011

  • Hautier, Geoffroy; Jain, Anubhav; Chen, Hailong
  • Journal of Materials Chemistry, Vol. 21, Issue 43
  • DOI: 10.1039/c1jm12216a

Electrochemical performance of Al2O3-coated Fe doped LiCoVO4
journal, November 2004

Aluminum Borate Coating on High-Voltage Cathodes for Li-Ion Batteries
journal, January 2015

  • Seu, Candace S.; Davis, Victoria K.; Pasalic, Jasmina
  • Journal of The Electrochemical Society, Vol. 162, Issue 12
  • DOI: 10.1149/2.0161512jes

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

Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations
journal, January 2015

  • Liu, Miao; Rong, Ziqin; Malik, Rahul
  • Energy & Environmental Science, Vol. 8, Issue 3
  • DOI: 10.1039/C4EE03389B

Origin of Outstanding Stability in the Lithium Solid Electrolyte Materials: Insights from Thermodynamic Analyses Based on First-Principles Calculations
journal, October 2015

  • Zhu, Yizhou; He, Xingfeng; Mo, Yifei
  • ACS Applied Materials & Interfaces, Vol. 7, Issue 42
  • DOI: 10.1021/acsami.5b07517

Zero-Strain Intercalation Cathode for Rechargeable Li-Ion Cell
journal, September 2001

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

Hexagonal to Cubic Spinel Transformation in Lithiated Cobalt Oxide
journal, January 2004

  • Gabrisch, Heike; Yazami, Rachid; Fultz, Brent
  • Journal of The Electrochemical Society, Vol. 151, Issue 6
  • DOI: 10.1149/1.1738677

Lithium-Ion Cathode/Coating Pairs for Transition Metal Containment
journal, January 2016

  • Snydacker, David H.; Aykol, Muratahan; Kirklin, Scott
  • Journal of The Electrochemical Society, Vol. 163, Issue 9
  • DOI: 10.1149/2.1101609jes

Enhanced Stability of LiCoO2 Cathodes in Lithium-Ion Batteries Using Surface Modification by Atomic Layer Deposition
journal, January 2010

  • Jung, Yoon Seok; Cavanagh, Andrew S.; Dillon, Anne C.
  • Journal of The Electrochemical Society, Vol. 157, Issue 1, p. A75-A81
  • DOI: 10.1149/1.3258274

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

van der Waals Interactions in Layered Lithium Cobalt Oxides
journal, August 2015

  • Aykol, Muratahan; Kim, Soo; Wolverton, C.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 33
  • DOI: 10.1021/acs.jpcc.5b06240

Reaction thermochemistry of metal sulfides with GGA and GGA + U calculations
journal, November 2015

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

The high-throughput highway to computational materials design
journal, February 2013

  • Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno
  • Nature Materials, Vol. 12, Issue 3
  • DOI: 10.1038/nmat3568

Role of surface coating on cathode materials for lithium-ion batteries
journal, January 2010

  • Chen, Zonghai; Qin, Yan; Amine, Khalil
  • Journal of Materials Chemistry, Vol. 20, Issue 36, p. 7606-7612
  • DOI: 10.1039/c0jm00154f

Thermodynamic Aspects of Cathode Coatings for Lithium-Ion Batteries
journal, August 2014

  • Aykol, Muratahan; Kirklin, Scott; Wolverton, C.
  • Advanced Energy Materials, Vol. 4, Issue 17
  • DOI: 10.1002/aenm.201400690

CoO2, The End Member of the LixCoO2 Solid Solution
journal, January 1996

  • Amatucci, G. G.; Tarascon, J. M.; Klein, L. C.
  • Journal of The Electrochemical Society, Vol. 143, Issue 3, p. 1114-1123
  • DOI: 10.1149/1.1836594

Prediction of Li Intercalation and Battery Voltages in Layered vs. Cubic Li[sub x]CoO[sub 2]
journal, January 1998

  • Wolverton, C.
  • Journal of The Electrochemical Society, Vol. 145, Issue 7
  • DOI: 10.1149/1.1838653

Ranking the Stars: A Refined Pareto Approach to Computational Materials Design
journal, August 2013

First-Principles Studies on Cation Dopants and Electrolyte|Cathode Interphases for Lithium Garnets
journal, May 2015

A Truncated Manganese Spinel Cathode for Excellent Power and Lifetime in Lithium-Ion Batteries
journal, February 2012

  • Kim, Joo-Seong; Kim, KyungSu; Cho, Woosuk
  • Nano Letters, Vol. 12, Issue 12
  • DOI: 10.1021/nl303619s

Suppression of Cobalt Dissolution from the LiCoO[sub 2] Cathodes with Various Metal-Oxide Coatings
journal, January 2003

  • Kim, Yong Jeong; Cho, Jaephil; Kim, Tae-Joon
  • Journal of The Electrochemical Society, Vol. 150, Issue 12
  • DOI: 10.1149/1.1627347

First principles study on electrochemical and chemical stability of solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries
journal, January 2016

  • Zhu, Yizhou; He, Xingfeng; Mo, Yifei
  • Journal of Materials Chemistry A, Vol. 4, Issue 9
  • DOI: 10.1039/C5TA08574H

Effects of transition metal doping and surface treatment to improve the electrochemical performance of Li2MnO3
journal, February 2013

The weighted sum method for multi-objective optimization: new insights
journal, December 2009

  • Marler, R. Timothy; Arora, Jasbir S.
  • Structural and Multidisciplinary Optimization, Vol. 41, Issue 6
  • DOI: 10.1007/s00158-009-0460-7

Nanoparticulate coatings for enhanced cyclability of LiCoO2 cathodes
journal, August 2005

Surface modifications of Li-ion battery electrodes with various ultrathin amphoteric oxide coatings for enhanced cycleability
journal, December 2012

Local environment dependent GGA + U method for accurate thermochemistry of transition metal compounds
journal, September 2014

LiAl[sub y]Co[sub 1−y]O[sub 2] (R3m) Intercalation Cathode for Rechargeable Lithium Batteries
journal, January 1999

  • Jang, Young-Il
  • Journal of The Electrochemical Society, Vol. 146, Issue 3
  • DOI: 10.1149/1.1391693

The cathode–electrolyte interface in the Li-ion battery
journal, November 2004

Li ion battery materials with core–shell nanostructures
journal, January 2011

  • Su, Liwei; Jing, Yu; Zhou, Zhen
  • Nanoscale, Vol. 3, Issue 10, p. 3967-3983
  • DOI: 10.1039/c1nr10550g

Ageing mechanisms in lithium-ion batteries
journal, September 2005

High-throughput screening of high-capacity electrodes for hybrid Li-ion–Li–O 2 cells
journal, January 2014

  • Kirklin, S.; Chan, M. K. Y.; Trahey, L.
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 40
  • DOI: 10.1039/C4CP03597F

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
journal, December 2015

Data-Driven Review of Thermoelectric Materials: Performance and Resource Considerations
journal, May 2013

  • Gaultois, Michael W.; Sparks, Taylor D.; Borg, Christopher K. H.
  • Chemistry of Materials, Vol. 25, Issue 15
  • DOI: 10.1021/cm400893e

Structural Fatigue in Spinel Electrodes in High Voltage (4 V) Li/Li[sub x]Mn[sub 2]O[sub 4] Cells
journal, January 1999

  • Thackeray, Michael M.
  • Electrochemical and Solid-State Letters, Vol. 1, Issue 1
  • DOI: 10.1149/1.1390617

Unexpected Improved Performance of ALD Coated LiCoO 2 /Graphite Li-Ion Batteries
journal, September 2012

  • Jung, Yoon Seok; Lu, Peng; Cavanagh, Andrew S.
  • Advanced Energy Materials, Vol. 3, Issue 2
  • DOI: 10.1002/aenm.201200370

Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study
journal, January 2015

  • Jain, Anubhav; Hautier, Geoffroy; Ong, Shyue Ping
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 8
  • DOI: 10.1039/C5CP00250H

The Electrochemical Stability of Spinel Electrodes Coated with ZrO2, Al2O3, and SiO2 from Colloidal Suspensions
journal, January 2004

  • Kim, J.-S.; Johnson, C. S.; Vaughey, J. T.
  • Journal of The Electrochemical Society, Vol. 151, Issue 10, p. A1755-A1761
  • DOI: 10.1149/1.1793713

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

RankAggreg, an R package for weighted rank aggregation
journal, January 2009

Lithium transport through lithium-ion battery cathode coatings
journal, January 2015

  • Xu, Shenzhen; Jacobs, Ryan M.; Nguyen, Ha M.
  • Journal of Materials Chemistry A, Vol. 3, Issue 33
  • DOI: 10.1039/C5TA01664A

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

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

  • Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
  • APL Materials, Vol. 1, Issue 1
  • DOI: 10.1063/1.4812323

On the capacity fading of LiCoO2 intercalation electrodes:
journal, October 2002

Surface phase diagram and stability of (001) and (111) LiM n 2 O 4 spinel oxides
journal, September 2015

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

Formation enthalpies by mixing GGA and GGA + U calculations
journal, July 2011

Self-Discharge of LiMn[sub 2]O[sub 4]/C Li-Ion Cells in Their Discharged State
journal, January 1998

  • Blyr, A.
  • Journal of The Electrochemical Society, Vol. 145, Issue 1
  • DOI: 10.1149/1.1838235

Cathode materials modified by surface coating for lithium ion batteries
journal, May 2006

Free Energies for Acid Attack Reactions of Lithium Cobaltate
journal, January 2008

  • Benedek, R.; van de Walle, A.
  • Journal of The Electrochemical Society, Vol. 155, Issue 10
  • DOI: 10.1149/1.2954958

Lithium Transport in Amorphous Al 2 O 3 and AlF 3 for Discovery of Battery Coatings
journal, April 2013

  • Hao, Shiqiang; Wolverton, C.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 16
  • DOI: 10.1021/jp311982d

Spinel versus layered structures for lithium cobalt oxide synthesised at 400°C
journal, March 1993

Effects of Al doping on the microstructure of LiCoO2 cathode materials
journal, January 2001

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

Preparation of a new crystal form of manganese dioxide: λ-MnO2
journal, September 1981

Review on electrode–electrolyte solution interactions, related to cathode materials for Li-ion batteries
journal, March 2007

Suppressing Manganese Dissolution from Lithium Manganese Oxide Spinel Cathodes with Single-Layer Graphene
journal, June 2015

  • Jaber-Ansari, Laila; Puntambekar, Kanan P.; Kim, Soo
  • Advanced Energy Materials, Vol. 5, Issue 17
  • DOI: 10.1002/aenm.201500646

TEM Study of Electrochemical Cycling-Induced Damage and Disorder in LiCoO[sub 2] Cathodes for Rechargeable Lithium Batteries
journal, January 1999

  • Wang, Haifeng
  • Journal of The Electrochemical Society, Vol. 146, Issue 2
  • DOI: 10.1149/1.1391631

Ultrathin Lithium-Ion Conducting Coatings for Increased Interfacial Stability in High Voltage Lithium-Ion Batteries
journal, May 2014

  • Park, Joong Sun; Meng, Xiangbo; Elam, Jeffrey W.
  • Chemistry of Materials, Vol. 26, Issue 10
  • DOI: 10.1021/cm500512n

Surface Structure and High-Voltage Charge/Discharge Characteristics of Al-Oxide Coated LiNi 1/3 Co 1/3 Mn 1/3 O 2 Cathodes
journal, January 2015

  • Yano, Akira; Aoyama, Shigeo; Shikano, Masahiro
  • Journal of The Electrochemical Society, Vol. 162, Issue 2
  • DOI: 10.1149/2.0131502jes