title: Location of Mg cations in mordenite zeolite studied by IR spectroscopy and density functional theory simulations with a CO adsorption probe.
abstract: The location of Mg cations in the channel of mordenite zeolite was studied using a combination of DFT simulations and IR spectroscopy of adsorbed CO. The calculated adsorption energies and frequencies of CO on Mg cations are in good agreement with the results from the IR spectra of adsorbed CO. It is found that the Mg cations can occupy the sites A, C, D and E in mordenite and the distribution of the Mg cations in these sites follows the priority order, site C > site A > site D and site E.
authors.affiliation: State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 457 Zhongshan Road, Dalian 116023, China.
authors.forename: Keju
authors.initials: K
authors.lastname: Sun
authors.forename: Weiguang
authors.initials: W
authors.lastname: Su
authors.forename: Fengtao
authors.initials: F
authors.lastname: Fan
authors.forename: Zhaochi
authors.initials: Z
authors.lastname: Feng
authors.forename: Tonek A P J
authors.initials: TA
authors.lastname: Jansen
authors.forename: Rutger A
authors.initials: RA
authors.lastname: van Santen
authors.forename: Can
authors.initials: C
authors.lastname: Li