Figure 11
From: Competitive adsorption of CO2, N2, and CH4 in coal-derived asphaltenes, a computational study
The diagram of HOMOs and LUMOs of functionalized PA3 using the B3LYP functional and the 6-311++G(d,p) basis set. Additionally, it includes molecular electrostatic potential (MEP) maps for the functionalized asphaltene (PA3) molecule, indicating regions of maximum (red) and minimum (blue) electron density.
