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

Figure 2

Two different model clusters used to represent surface C-H species present on activated carbons. Each model has a different proportion of C-H solo : duo : trio : quatro, defined as evidenced in green circles. Independently of the model, the mode at 950 cm⁻¹ is always intense, while the modes at lower frequencies (905, 880, 820, and 760 cm⁻¹) depend on the proportion of the different species present. The calculated spectra (full curves, vertically shifted for clarity) are compared to the experimental INS spectrum of CW (dotted curve).

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