Lithium-Ion Cathode/Coating Pairs for Transition Metal Containment

Journal Article · Sat Jul 23 00:00:00 EDT 2016 · Journal of the Electrochemical Society

DOI:https://doi.org/10.1149/2.1101609jes· OSTI ID:1388315

Snydacker, David H. ^[1]; Aykol, Muratahan ^[1]; Kirklin, Scott ^[1]; Wolverton, C. ^[1]

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1. Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering

Formany lithium-ion cathode materials, transitionmetal (TM) dissolution into the electrolyte contributes to cell degradation. Cathode coatings can limit TM dissolution by containing TMs in cathode materials. We perform density functional theory calculations to evaluate cathode/coating pairs for TM containment, specifically focusing on reactive stability of coating/cathode pairs as well as TM solubility in the coating materials. We consider stability and containment of materials at both synthesis and operating conditions. We find that many cathode/coating pairs are reactive when lithiated, while other cathode-coating pairs are stable when lithiated but become reactive following delithiation. Of all the coatings that we considered, Li₃PO₄ occupies a unique chemical position, in that its coatings on oxide cathode materials maintained equilibrium under both lithiated and delithiated conditions. Furthermore, for oxide cathode materials, the Li₃PO₄ coatings exhibit low TM solubilities across all cathode states of charge. Our results demonstrate that Li₃PO₄ is a promising candidate for stable coatings on oxide cathode materials to limit TM dissolution into the electrolyte.

• Research Organization: Energy Frontier Research Centers (EFRC) (United States). Center for Electrochemical Energy Science (CEES); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: AC02-06CH11357; AC02-05CH11231
• OSTI ID: 1388315
• Journal Information: Journal of the Electrochemical Society, Vol. 163, Issue 9; Related Information: CEES partners with Argonne National Laboratory (lead); University of Illinois, Urbana-Champaign; Northwest University; ISSN 0013-4651
• Publisher: The Electrochemical Society
• Country of Publication: United States
• Language: English

Related Subjects

25 ENERGY STORAGE
energy storage (including batteries and capacitors)
charge transport
materials and chemistry by design
synthesis (novel materials)