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• W2508319161 abstract "There is a growing appreciation for the role of surface reactivity and subsequent reconstruction affecting the performance of high-voltage, high-capacity Li-ion cathode materials. In particular, the promising Li-excess materials are known to exhibit significant vulnerability toward oxygen release, which can cause surface densification and impede Li intercalation. Here we focus on the end member, Li2MnO3, as a Li-excess, Mn-rich representative of this class of materials and systematically elucidate all possible stoichiometric low Miller index surfaces with various cation ordering on each surface. We apply surface cation reconstruction rules that depend on the local environment, including target Mn-Li site exchanges, and optimize the resulting surface Li configurations using metadynamics. The equilibrium Wulff shape shows dominant (001), (010) surface facets, and almost all facets exhibit favorable Mn reconstruction. Most importantly, we find that while all equilibrium LixMnO3 surfaces become unstable toward oxygen release for x < 1.7, some facets are consistently more resistant than others which may provide a design metric for more stable particle morphologies and enhanced surface oxygen retention." @default.
• W2508319161 created "2016-09-16" @default.
• W2508319161 creator A5037535334 @default.
• W2508319161 creator A5065270148 @default.
• W2508319161 date "2016-09-15" @default.
• W2508319161 modified "2023-09-29" @default.
• W2508319161 title "Surface Morphology and Surface Stability against Oxygen Loss of the Lithium-Excess Li₂MnO₃ Cathode Material as a Function of Lithium Concentration" @default.
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• W2508319161 doi "https://doi.org/10.1021/acsami.6b07259" @default.
• W2508319161 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27598948" @default.
• W2508319161 hasPublicationYear "2016" @default.
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