Figures (8)  Tables (0)

    • Figure 1. 

      Calculated band structure of (a) CaO, (b) Ni-CaO, (c) Ce-CaO, and (d) Ni-Ce-CaO surfaces.

    • Figure 2. 

      Electron density difference and Mulliken charge population of (a) CaO, (b) Ni-CaO, (c) Ce-CaO, and (d) Ni-Ce-CaO surfaces.

    • Figure 3. 

      PDOS of (a) CaO, (b) Ni-CaO, (c) Ce-CaO, and (d) Ni-Ce-CaO surfaces.

    • Figure 4. 

      Adsorption configurations of the Ca4O4 cluster on (a) CaO, (b) Ni-CaO, and (c) Ni-Ce-CaO surfaces.

    • Figure 5. 

      Electron density difference of Ca4O4 cluster adsorption on (a) CaO, (b) Ni-CaO, and (c) Ni-Ce-CaO surfaces.

    • Figure 6. 

      PDOS of Ca4O4 cluster adsorption on (a) CaO, (b) Ni-CaO, and (c) Ni-Ce-CaO surfaces.

    • Figure 7. 

      PDOS of toluene adsorption on (a) Ni-CaO, and (b) Ni-Ce-CaO surfaces.

    • Figure 8. 

      Relevant energies of toluene cracking reaction on CaO, Ni-CaO, and Ni-Ce-CaO surfaces: (a) H1 atom desorption, (b) H2 atom desorption, (c) H3 atom desorption, (d) H4 atom desorption, and (e) ring-opening.