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• W2034771370 startingPage "8165" @default.
• W2034771370 abstract "Knowledge of the precise molecular mechanisms during the discharge and recharge processes in the lithium−air battery is critical for achieving desired improvements in specific capacity, current density, and cyclability. The initial oxygen reduction product formed in the presence of Li+ ions is lithium superoxide LiO2. In this study, we report the computed structures and thermodynamic parameters of LiO2 dimerization in the gas phase, which enables us to provide a baseline for the reaction free energy profile of the subsequent disproportionation of (LiO2)2 to lithium peroxide Li2O2 and O2. Our calculations identified several low-lying (LiO2)2 dimers, with the singlet bipyramidal structure giving IR bands that are consistent with the characteristic IR vibration frequencies of (LiO2)2 in the oxygen matrix at T = 15−40 K. The activation barrier for (LiO2)2 = Li2O2+O2 is 10.9 kcal/mol at the UCCSD(T)/CBS level (T = 298 K), suggesting that in the gas phase LiO2 and its aggregates could only be observed at low temperatures." @default.
• W2034771370 created "2016-06-24" @default.
• W2034771370 creator A5035510721 @default.
• W2034771370 creator A5065882137 @default.
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• W2034771370 date "2010-07-16" @default.
• W2034771370 modified "2023-10-09" @default.
• W2034771370 title "Stability of Lithium Superoxide LiO₂ in the Gas Phase: Computational Study of Dimerization and Disproportionation Reactions" @default.
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• W2034771370 doi "https://doi.org/10.1021/jp1047584" @default.
• W2034771370 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20684589" @default.
• W2034771370 hasPublicationYear "2010" @default.
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