A Periodic DFT Study of N2O4 Disproportionation on Alkali-Exchanged Zeolites X
作者： Evgeny A. Pidko , Pierre Mignon , Paul Geerlings , Robert A. Schoonheydt , Rutger A. van Santen
DOI: 10.1021/JP077063P
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摘要: Adsorption and disproportionation of dinitrogen tetraoxide on sodium-, potassium-, rubidium-exchanged zeolites X with Si/Al ratio 1.18 were studied using density functional theory calculations periodic boundary conditions. It is found that the stabilization activation most N2O4 isomers confined in zeolitic cage does not follow Lewis acidity difference extraframework cations. This also observed for energetics reaction resulting formation a space-separated NO+···NO3- ion pair. The energy increases row NaX KX > NaX). However, this factor relevant reactivity parameter cationic forms zeolites. higher activity as well stronger molecu...
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