Energy Material Advances / 2021 / Article / Tab 2

Research Article

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

Table 2

Average change in charge of H, O, and C atoms for neutral EC and charged THF from the beginning to the end of each respective trajectory. Change in charge is reported per atom and per molecule.

H (Δe)O (Δe)C (Δe)Total (Δe)
AtomMoleculeAtomMoleculeAtomMolecule

EC (neutral)-0.03-0.12-0.25-0.75-0.30-0.90-1.77
THF (charged)-0.05-0.40-0.03-0.03-0.005-0.02-0.45