Progress in the Characterization of the Surface Species in Activated Carbons by means of INS Spectroscopy Coupled with Detailed DFT Calculations

Figure 1

(a) Comparison between the experimental INS spectrum of coronene (black curve), collected by Mitchell et al. [28], and the calculated one (this work, red curve). This comparison is used to verify the level of precision of the simulations. (b) Comparison between the experimental INS spectrum of CW (dotted curve) and the calculated one (blue curve) considering isotropic phonon tails and a larger instrumental resolution to mimic structural disorder. The calculated spectrum has been vertically shifted for clarity.

(a)

(b)