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.