Figure 4
From: High-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxide
Selectivity screening by selective CO2 capture condition: (a) Calculated (average) adsorption energies of molecules for the different types of molecules with different numbers of the molecules as TM atoms (TM = Sc, V, Tc). *, **, and *** indicate the geometric configurations of η1, η2, and η3, respectively. (b) Optimized geometry of three CO2 molecules adsorbed onto a Sc atom of Sc–porphyrin-like graphene with the η1 configuration. (c) The difference (
) between the chemical potential of a gas and adsorption energy of the gas molecule on TM–porphyrin-like graphene with respect to the type of gas. The largest values of 
were chosen regardless of 
.
