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

摘要: Activated carbons are materials with relevance in different industrial applications. Due to the inherent complexity and heterogeneity of their structures, an easy assignment species present on surface has a challenging result. Only recently, possibility collect well-resolved inelastic neutron spectra simulate by DFT methods more or less extended graphitic clusters, this task is starting become feasible. Here we report our investigation steam activated carbon show that vibrations region out-of-plane C-H bending modes specifically connected hydrogen terminations belonging regular borders short defective ones. Furthermore, simulations including heteroatoms such as oxygen allowed us point out spectral regions contribution from carboxyl species.