Computational approach to heterogeneous catalysis

Line of research
In the last years a research line has been undertaken on the study, through DFT quantum chemical calculations, of the decomposition of nitric oxide into molecular nitrogen and oxygen, catalysed by copper- and cobalt-exchanged zeolites. Several active sites of Cu-ZSM-5 and cobalt-exchanged mordenite are under investigation, with the related reaction mechanisms and energetics.

© Università degli Studi di Roma "La Sapienza" - Piazzale Aldo Moro 5, 00185 Roma