Energy Material Advances / 2021 / Article / Tab 1

Research Article

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

Table 1

Summary of decomposition products identified in each electrolyte trajectory. The first three columns report the number and products of decomposed solvent molecules, anions in solution, and anions at the anode surface. The final column records dissociated ion pairs. The final two rows include values for primary and secondary trajectories separated by a semicolon.

SaltSolvent moleculesAnions (solution)Anions (surface)Ion pairs
CountProductsCountProductsCountProducts

ECBH411C2H4O22-, CO
Ca-C, Ca-O
000
BF410C2H4O22-, CO1CaF+, BF301
Ca-C, Ca-O
CO32-, C2H4
BCl410C2H4O22-, CO2CaCl+, BCl31Ca-Cl,
Ca-B
0
Ca-C, Ca-O
CO32-, C2H4
ClO48C2H4O22-, CO1CaO, ClO32Ca-Cl, Ca-O0
Ca-C, Ca-O
CO32-, C2H4

THFBH40001
BF401CaF+, BF301
BCl41; 0None; C4H8OB2; 2CaCl+, BCl3
CaCl2, BCl2+
2; 1Ca-Cl,
Ca-B
0; 0
ClO40; 01; 0CaO, ClO33; 1Ca-Cl, Ca-O0; 0