title: A computational study on N2 adsorption in Cu-ZSM-5.
abstract: The present computational study investigates the adsorption of N(2) by Cu-ZSM-5, with particular regard to the interaction with pairs of Cu(+) ions, employing simple cluster models in the calculations. It shows that several interaction patterns between N(2) and couples of Cu(+) sites are possible within the Cu-ZSM-5 structure. In particular, when pairs of Cu(+) ions are located at opposite sides of ten-membered rings, in the region where linear and sinusoidal channels intersect each other, a quasi-linear Cu-N-N-Cu adsorption occurs. Although lattice restraints cause small deviations from linearity, such interaction turned out to be more favourable than other adsorption patterns within the Cu-ZSM-5 structure. The linearity of the Cu-N-N-Cu fragment and the relatively low concentration of the related sites cause a low extinction coefficient for the N-N IR stretching mode, which is usually detected with very low intensity or not detected at all. The results of the present calculations may explain the experimental evidence for a nearly IR-silent fraction of nitrogen strongly adsorbed in the Cu-ZSM-5 catalyst which, as shown in a previous work, is linearly related to the number of active sites for NO decomposition.
authors.affiliation: Dipartimento di Chimica, Università degli Studi di Roma La Sapienza, P. le A. Moro 5, 00185 Roma, Italia. simone.morpurgo@uniroma1.it
authors.forename: Simone
authors.initials: S
authors.lastname: Morpurgo
authors.forename: Giuliano
authors.initials: G
authors.lastname: Moretti
authors.forename: Mario
authors.initials: M
authors.lastname: Bossa