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- W4308402883 abstract "We study the solvation of molecules and ions that are key in the context of molten carbonate electrolyser cells using first-principles simulations. Focusing on the electroreduction of CO2 to CO in a molten carbonate medium, we investigate the solvation of both the reactant CO2 and the product CO in the eutectic LiKCO3 (containing 62% Li2CO3, 38% K2CO3). CO2 is found to spontaneously react with the carbonate ions to form the transient pyrocarbonate species, C2O52−. To investigate the similar reaction that could occur with CO and CO32− to form an oxalate, we simulated that species and found it to be stable in the melt, supporting this hypothesis. We further present the solvation of O2−, finding that it shows preferential formation of a complex with four lithium cations. Estimates of the diffusion coefficients of these species are then reported, showing that CO has the faster diffusion of all the molecules and ions studied." @default.
- W4308402883 created "2022-11-11" @default.
- W4308402883 date "2022-11-01" @default.
- W4308402883 modified "2023-09-25" @default.
- W4308402883 title "Symrise launches Neo Heliopan ZnO-based sunscreens" @default.
- W4308402883 doi "https://doi.org/10.1016/j.fop.2022.10.017" @default.
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