Characterization of extraframework Zn2+ cationic sites in silicalite-2: a computational studyStructural Chemistry (2015)
Siting and coordination of Zn2+ ions at six plausible positions in all-silicate ZSM-11 material known as silicalite-2 have been investigated via hybrid density functional theory method at the B3LYP level employing molecular cluster models to represent the active site. The symmetrical trapping of Zn2+ ions in six-membered ring (6MR) sites of the main channels with a fivefold coordination to the framework oxygens was associated with the most stable binding among the investigated sites. On the contrary, the cation was found to be most weakly bound in sites at the intersections where it was twofold coordinated with slightly shorter Zn–O distances. A basket-like position for Zn doping was also recognized that exhibited no clear trends in the electronic and structural properties investigated.
- Computational Chemistry
Publication DateWinter February 20, 2015
Citation InformationMohammad Ghashghaee. "Characterization of extraframework Zn2+ cationic sites in silicalite-2: a computational study" Structural Chemistry Vol. 27 Iss. 2 (2015) p. 467 - 475 ISSN: 1040-0400
Available at: http://works.bepress.com/ghashghaee/12/