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

• المؤلفون الرئيسيون: Jittima Meeprasert, Nawee Kungwan, Siriporn Jungsuttiwong, Supawadee Namuangruk
• التنسيق: دورية
• منشور في: 2018
• الوصول للمادة أونلاين: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84900393182&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/44980

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...