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Advances in Condensed Matter Physics
Volume 2015, Article ID 803267, 8 pages
http://dx.doi.org/10.1155/2015/803267
Research Article

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

1Institut Laue-Langevin (ILL), 71 avenue des Martyrs, 38000 Grenoble, France
2Department of Chemistry, NIS Center and INSTM, University of Turin, Via Quarello 15, 10135 Turin, Italy
3Chimet SpA-Catalyst Division, Via di Pescaiola 74, Viciomaggio, 52041 Arezzo, Italy
4Via Firenze 43, Canegrate, 20010 Milano, Italy
5European Synchrotron Radiation Facility (ESRF), 71 avenue des Martyrs, 38000 Grenoble, France
6ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire OX11 0QX, UK
7Southern Federal University, Zorge Street 5, Rostov-on-Don 344090, Russia

Received 7 May 2015; Accepted 10 August 2015

Academic Editor: Victor V. Moshchalkov

Copyright © 2015 Andrea Piovano et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

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