fig6

Figure 6. Investigation of the interaction between N₂ and Cr₁-B₂N₂/G. (A-C) The charge density difference of N₂ adsorbed on different Cr₁-B₂N₂/G catalysts. The isosurface value was set to be 0.002 e·Å^-3; (D-F) The PDOS of the d-orbitals of Cr and the p-orbitals of N₂ in the Cr₁-B₂N₂/G catalysts for N₂ adsorption; (G-I) The partial Crystal Orbital Hamiltonian Population (pCOHP) of N≡N bonds in Cr₁-B₂N₂/G catalysts adsorbed with N₂ in Side-on mode.