Figure 2 | Scientific Reports

Figure 2

From: Proton Transfer in Molten Lithium Carbonate: Mechanism and Kinetics by Density Functional Theory Calculations

Figure 2

(a) Structures of reactant, transition state (TS), and product, the upper panel is cluster structure and the lower panel is local structure; (b) Relative energy for proton migration for inter-carbonate in the (Li2CO3)8 cluster and local structure, respectively; (c) Selected molecular orbital in TS for bonding between proton and carbonate. The proton, carbon, oxygen and lithium atoms are shown as yellow, gray, red, and purple respectively. (Distance in Å; Relative energy in kcal/mol.).

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