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- W3205400857 abstract "We use a multiconfigurational and correlated ab initio method to investigate the fundamental electronic properties of the peroxide MO2- (M = Li and Na) trimer to provide new insights into the rather complex chemistry of aprotic metal-O2 batteries. These electrochemical systems are largely based on the electronic properties of superoxide and peroxide of alkali metals. The two compounds differ by stoichiometry: the superoxide is characterized by a M+O2- formula, while the peroxide is characterized by [M+]2O22-. We show here that both the peroxide and superoxide states necessarily coexist in the MO2- trimer and that they correspond to their different electronic states. The energetic prevalence of either one or the other and the range of their coexistence over a subset of the MO2- nuclear configurations is calculated and described via a high-level multiconfigurational approach." @default.
- W3205400857 created "2021-10-25" @default.
- W3205400857 creator A5043197606 @default.
- W3205400857 creator A5068540710 @default.
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- W3205400857 date "2021-10-15" @default.
- W3205400857 modified "2023-10-11" @default.
- W3205400857 title "Study of the Electronic Structure of Alkali Peroxides and Their Role in the Chemistry of Metal–Oxygen Batteries" @default.
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- W3205400857 doi "https://doi.org/10.1021/acs.jpca.1c07255" @default.
- W3205400857 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/8558866" @default.
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