Exploring the surface chemistry of activated carbons by INS and DFT calculations
The aim of the study is to extend our knowledge on the surface properties of activated carbons used in industrial catalysis by exploiting the potential of INS. We already collected a series of INS spectra on TOSCA at ISIS on activated carbons of different origin and subjected to different post-activation treatments, and we conducted a detailed DFT study on several models allowing the assignment of all the features in the 700-1650 cm-1 region. Our calculation demonstrated that some of the features in the 700 - 200 cm-1 region are due to H vibration of functional groups including atoms other than C, but the experimental data were of poor quality in that region. We recently had the possibility to re-measure one of the carbons on LAGRANGE at ILL. The quality of the spectrum is much better and in particular the signal to noise ratio is largely improved in the 700 - 300 cm-1 region. Hence, we plan to conduct systematic INS measurements on several activated carbons as a function of the post-activation treatments and on related catalysts, to be coupled with DFT calculation. This proposal is part of the joint ILL-UniTo PhD project of E. Vottero and of a collaboration with Chimet S.p.A.
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VOTTERO Eleonora; CAROSSO Michele; Elena Groppo; JIMENEZ RUIZ Monica; LAMBERTI Carlo; PELLEGRINI RICCARDO and PIOVANO Andrea. (2018). Exploring the surface chemistry of activated carbons by INS and DFT calculations. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.7-04-162
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