Fig. 4. Mechanistic studies using DFT. (a)–(c) Schematic diagrams of the atomic structure of NiSe + Cl, Mo-NiSe + Cl1, and Mo-NiSe + Cl2. (d)-(f) Distribution of ρdiff in NiSe + Cl, Mo-NiSe + Cl1, and Mo-NiSe + Cl2. The isosurface level is set to 10−3. (g) and (h) The absorption energies and the PDOS of the Cl adatom in NiSe + Cl, Mo-NiSe + Cl1, and Mo-NiSe + Cl2, respectively.
