Solvation Environment and Interface Dynamics of LiBH and LiBF Electrolytes Uncovered by Theory and Operando Optical and FTIR Spectroelectrochemistry.

In this work, we evaluated two closo-borate salts (LiBH and LiBF) 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.