Figure 1
From: High-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxide
Thermodynamics of reversible/selective adsorption of CO2 and flow chart for predicting selective CO2 capture materials: (a) Selective CO2 adsorption occurs through competitive adsorption between CO2 and other molecules if 
and 
. (b) CO2 molecules adsorbed on the metal sites are released if 
. (c) Flow chart for predicting reversible and selective CO2 capture materials based on first principles thermodynamics: this consists of reversibility screening for pure CO2 gas and selectivity screening for a mixed gas.
