Deactivation of catalysts often occurs through coking, where extensive carbon networks cover the catalyst surface. Simulation and measurement of polycyclic aromatic compounds will act as a model of the formation of coke on these materials. Coke is an amorphous carbon, which can resemble carbon black, which is also widely used as catalyst support. The primary structure of carbon blacks has basic structural units that may be thought of as complex PAHs with organic functional groups. We have performed some theoretical and experimental studies to understand the geometrical and electronic properties of these BSUs but more detailed studies are required to model the exact nature of these systems and their behavior, which will lead to designing of novel catalyst and better catalyst supports. We plan to attain this by combining INS experiments with the state-of-the-art DFT calculations.