Fig. 3: The surface structures of Li2MnO3 with sulfur deposition and the stability of surface O after delithiation.
From: Highly reversible oxygen redox in layered compounds enabled by surface polyanions
a Structures of the (001), (010), (110) surfaces with sulfur deposition (upper) and the reconstructed configurations upon 37.5% delithiation (below). The yellow spheres represent S ions. b Energy required for gas evolution on the three delithiated surfaces. Each exposed O atom on the surface is labeled with a different number and then is grouped together or with S atom to form the potential gas products, such as O2, SO2, or SO3. Each slab with gas evolution to the vacuum is taken as the final state. c Reaction energy of (010) surface oxygen evolution in implicit solvents with different dielectric constants. d EC molecular adsorption on delithiated (010) surface before and after surface treatment and ring opening of cyclic carbonate.
