Energy Material Advances / 2021 / Article / Fig 5

Research Article

A Computational Comparison of Ether and Ester Electrolyte Stability on a Ca Metal Anode

Figure 5

Detailed illustration of bond length and atomic charge during molecule decomposition for EC (a–c) and THF (d–f) relative to an intact reference. Bond lengths are provided as a measure of reaction progress in (a) and (d), where each respective inset clarifies atom and bond labeling. Charges on oxygen atoms are displayed in (b) and (e), while charges on carbon atoms are shown in (c) and (f).