Carbon species solvated in molten carbonate electrolyser cell from first-principles simulations

We study the solvation of molecules and ions that are key in context molten carbonate electrolyser cells using first-principles simulations. Focusing on electroreduction CO2 to CO a medium, we investigate both reactant product eutectic LiKCO3 (containing 62% Li2CO3, 38% K2CO3). is found spontaneously react with form transient pyrocarbonate species, C2O52−. To similar reaction could occur CO32− an oxalate, simulated species it be stable melt, supporting this hypothesis. further present O2−, finding shows preferential formation complex four lithium cations. Estimates diffusion coefficients these then reported, showing has faster all studied.