Fig. 4: Theoretical analysis of the Na2S8 dissociative adsorption process.
Structure (a), differential charge density (b), and potential energy (c) evolution of Na2S8-Fe3N as a function of AIMD simulation time. Blue/red isosurfaces in (b) represent electron accumulation/depletion regions, respectively. Isosurface scale level is set to 0.02 e/Å3.
