Solvation Environment and Interface Dynamics of Li<sub>2</sub>B<sub>12</sub>H<sub>12</sub> and Li<sub>2</sub>B<sub>12</sub>F<sub>12</sub> Electrolytes Uncovered by Theory and Operando Optical and FTIR Spectroelectrochemistry.
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ABSTRACT: In this work, we evaluated two closo-borate salts (Li2B12H12 and Li2B12F12) in propylene carbonate from theoretical and experimental perspectives to understand how the coordination environment influences their spectroscopic and electrochemical properties. The coordination environments of the closo-borate salts were modeled via density functional theory (DFT) and molecular dynamics (MD). Vibrational spectra calculated from the predicted coordination environments are in agreement with experimentally measured steady-state FTIR data. This theoretical investigation also suggested that Li2B12F12 would possess a higher ionic conductivity than Li2B12H12, which was cor
SUBMITTER: Simonyan H
PROVIDER: S-EPMC11660151 | biostudies-literature | 2024 Dec
REPOSITORIES: biostudies-literature
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