Figure 3
From: High-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxide
Origin of distinct geometries of CO2 adsorption: (a) Atomic structures showing CO2 molecule adsorbed onto Sc–4N graphene for the various CO2 adsorption geometries designated as η1-CO2, η2-CO2, and η3-CO2, respectively. (b) The density of states for η1, η2, and η3 geometries, respectively. (c) The difference in the total charge density 
for η1, η2, and η3 geometries, respectively. Yellow and green indicates the charge accumulation and depletion. (d) The schematic of the hybridization of the Sc 3d orbitals with the CO2 pz orbitals for η1, η2, and η3 geometries, respectively. Red and blue colors of the orbitals indicate the different phases, respectively.
