Location of Mg Cations in Mordenite Zeolite Studied by IR Spectroscopy and Density Functional Theory Simulations with a CO Adsorption Probe
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- 作者：Keju Sun ; Weiguang Su ; Fengtao Fan ; Zhaochi Feng ; Tonek A. P. J. Jansen ; Rutger A. van Santen ; Can Li
- 刊名：Journal of Physical Chemistry A
- 出版年：2008
- 出版时间：February 14, 2008
- 年：2008
- 卷：112
- 期：6
- 页码：1352 - 1358
- 全文大小：464K
- 年卷期：v.112,no.6(February 14, 2008)
- ISSN：1520-5215
文摘
The location of Mg cations in the channel of mordenite zeolite was studied using a combination of DFTsimulations and IR spectroscopy of adsorbed CO. The calculated adsorption energies and frequencies of COon Mg cations are in good agreement with the results from the IR spectra of adsorbed CO. It is found thatthe Mg cations can occupy the sites A, C, D and E in mordenite and the distribution of the Mg cations inthese sites follows the priority order, site C > site A > site D and site E.