The escalating level of atmospheric carbon dioxide is one of the major pressing needs for efficient deployment of carbon capture and storage at the major sources for reducing CO₂ emission. This project aims to address carbon capture and storage aspects using novel techniques from a molecular perspective. The main goal of this research project is to gain a solid theoretical understanding of the adsorption/desorption behavior of CO₂ in the presence of CH₄, N₂, SO₂, NO₂, H₂S and H₂O in 3D vertically aligned carbon structures with charged/uncharged or/and functional groups under low and high pressure (0 to 30 bar). This project is in collaboration with an experimental group in Germany.