Computational Modeling of the Nonframework Cation Location and Distribution in Microporous Titanosilicate ETS-10

Citations Over TimeTop 10% of 1996 papers

Abstract

The nonframework cation sites for K-ETS-10 and Na-ETS-10 have been modeled using molecular simulation techniques. This work combines a Monte Carlo packing procedure with lattice energy calculations, to simulate the charge-balancing cation sites in a titanosilicate, starting from only the framework structural data. One hundred trial packing arrangements for each cation type were randomly generated with the Monte Carlo procedure, and the lattice energy for each of these structures was calculated, considering electrostatic and repulsive short-range terms. For both K+ and Na+ cations, most of the initial arrangements converged to an identical minimum energy structure, involving four different cation sites. The relative stability of these sites depends on their framework environment and the kind of cation that occupies them.

Related Papers

• → The use of physisorption for the characterization of microporous carbons(1989)153 cited
• → Synthesis of Microporous Silica in the Presence of Dodecyldimethylbenzylammonium Chloride Surfactant(2000)7 cited
• → Microporous carbon from biomass(2007)1 cited
• → The Fluoride Route: A Good Opportunity for the Preparation of 2D and 3D Inorganic Microporous Frameworks(2010)7 cited
• EFFECT OF IRON ON THE MICROPORE FORMATION OFPITCH-BASED SPHERICAL ACTIVATED CARBON(1999)