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• W2281903826 abstract "We reveal the general mechanisms of partial reduction of multivalent complex cations in conditions specific for the bulk solvent and in the vicinity of the electrified metal electrode surface and disclose the factors affecting the reductive stability of electrolytes for multivalent electrochemistry. Using a combination of ab initio techniques, we clarify the relation between the reductive stability of contact-ion pairs comprising a multivalent cation and a complex anion, their solvation structures, solvent dynamics, and the electrode overpotential. We found that for ion pairs with multiple configurations of the complex anion and the Mg cation whose available orbitals are partially delocalized over the molecular complex and have antibonding character, the primary factor of the reductive stability is the shape factor of the solvation sphere of the metal cation center and the degree of the convexity of a polyhedron formed by the metal cation and its coordinating atoms. We focused specifically on the details ..." @default.
• W2281903826 created "2016-06-24" @default.
• W2281903826 creator A5046882141 @default.
• W2281903826 creator A5081930385 @default.
• W2281903826 date "2016-02-05" @default.
• W2281903826 modified "2023-10-06" @default.
• W2281903826 title "Exploration of the Detailed Conditions for Reductive Stability of Mg(TFSI)₂ in Diglyme: Implications for Multivalent Electrolytes" @default.
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• W2281903826 doi "https://doi.org/10.1021/acs.jpcc.5b08999" @default.
• W2281903826 hasPublicationYear "2016" @default.
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