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Thermodynamic Aspects of Cathode Coatings for Lithium‐Ion Batteries
Author(s) -
Aykol Muratahan,
Kirklin Scott,
Wolverton C.
Publication year - 2014
Publication title -
advanced energy materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.08
H-Index - 220
eISSN - 1614-6840
pISSN - 1614-6832
DOI - 10.1002/aenm.201400690
Subject(s) - materials science , cathode , coating , oxide , lithium (medication) , gravimetric analysis , scavenging , electrochemistry , electrolyte , hydrofluoric acid , chemical engineering , inorganic chemistry , metallurgy , nanotechnology , chemistry , electrode , organic chemistry , medicine , endocrinology , engineering , antioxidant
Metal oxide cathode coatings are capable of scavenging the hydrofluoric acid (HF) (present in LiPF 6 ‐based electrolytes) and improving the electrochemical performance of Li‐ion batteries. Here, a first‐principles thermodynamic framework is introduced for designing cathode coatings that consists of four elements: i) HF‐scavenging enthalpies, ii) volumetric and iii) gravimetric HF‐scavenging capacities of the oxides, and iv) cyclable Li loss into coating components. 81 HF‐scavenging reactions involving binary s‐, p‐ and d‐block metal oxides and fluorides are enumerated and these materials are screened to find promising coatings based on attributes (i‐iv). The screen successfully produces known effective coating materials (e.g., Al 2 O 3 and MgO), providing a validation of our framework. Using this design strategy, promising coating materials, such as trivalent oxides of d‐block transition metals Sc, Ti, V, Cr, Mn and Y, are predicted. Finally, a new protection mechanism that successful coating materials could provide by scavenging the wide bandgap and low Li ion conductivity LiF precipitates from the cathode surfaces is suggested.