Fig. 1: Modelling for adsorption energy and charge transfer analyses of various SEI compositions.
From: Catalytic role of in-situ formed C-N species for enhanced Li2CO3 decomposition
a Schematic representation of the CO2 reduction/evolution processes on the cathode surfaces. b Adsorption energies of graphene, C-N, C-F, C-O, and C-S species for CO2, *CO22−, and Li2CO3. Top views and side views of the atomic structures and the charge density differences of (c) *CO22− and (d) Li2CO3 adsorption on graphene, C-F, and C-N species. The red numbers are the Bader charge values of these different species for *CO22− and Li2CO3 molecules. The yellow and blue zones represent electron loss and gain, respectively (isovalue, 2 × 10−6). The carbon, oxygen, fluorine, nitrogen, sulphur, and lithium atoms are marked as copper, red, silver, purple, yellow, and light green, respectively.
