Fig. 4: Theoretical calculations of the reaction mechanism.
The calculated deformation change density for Co of a c-CoO and e a-CoO before (left) and after (right) Li2S4 adsorption; the schematic of d orbitals for Co of b c-CoO and f a-CoO before (left) and after(right) Li2S4 adsorption; the coordination structure for Co of c c-CoO and g a-CoO before (left) and after (right) Li2S4 adsorption; the PDOS for Co of d c-CoO before and after Li2S4 adsorption respectively and h a-CoO before and after Li2S4 adsorption respectively. Red balls: O; grey balls, Co; green balls, S; yellow areas: charge accumulation; navy area: charge depletion; Fermi level in this work set to zero; the short arrow in Fig. 4b, f represents the semi-occupied state of the electron.
