Location and reactivity of extra-framework cation in the alkali exchanged LTL zeolites: A periodic density functional study

• Main Authors: Meeprasert J., Kungwan N., Jungsuttiwong S., Namuangruk S.
• 格式: Article
• 語言: English
• 出版: Elsevier 2014
• 在線閱讀: http://www.scopus.com/inward/record.url?eid=2-s2.0-84900393182&partnerID=40&md5=8000374ad4bab87a3d67d455a3858fb2; http://cmuir.cmu.ac.th/handle/6653943832/4798

Locations and reactivity of extra-framework alkali cations, Li+, Na+ and K+, in LTL zeolite framework have been investigated by the periodic density functional theory (DFT). The relative stability of six different cation sites, A-F, was systematically studied for all AIs. The calculated results show...