Figure 5 . DFT adsorption structures. Top and side views of the molecule gases adsorbed onto the La-MPBCP and [La-MPBCP]+3 optimized structures. Bond length lithium-gas molecule (Å) the adsorption energy (Eads ) are expressed in kcal/mol calculated with the PBE0-D3/def2-TZVP. Color code for spheres: dark gray (C); blue (N); yellow (H); red (O).
Table 3 . Bond length X-La gas molecule (X:CO2, H2, N2 and CH4), N-La, N-C, N-N and La-H and bond angle N-La-N, adsorption energy (Eads ), energies of frontier molecular orbitals (E HOMO, E LUMO, eV), HOMO-LUMO energy gaps (Eg , eV), calculated dipole moment (DM, Debye), global hardness (η, eV), chemical potential (μ, eV), and global electrophilicity index (ω, eV) of gaseous molecules N2, H2S, NH3, SO2, CO, H2 and CH4 onto La-MPBCP and [La-MPBCP]+3 calculated with the PBE0-D3/def2-TZVP method.