A Density Functional Theory Study of the Structure and Chemistry of Zeolite Linde Type A (LTA)Public
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Zeolites have been widely applied in several industries for filtration, size-selective catalysis, and ion exchange. Zeolite LTA has three different sized pore windows and is the focus of this work. Via density functional theory, computational simulations were performed to model the effect of different cation substitutions. One of the objectives of this research was to determine the change in structure and chemistry when substituting the pure Si-O composition with cations in various Si/Al ratios. Another objective of this research was to determine the most stable positioning for various cations. This project also investigated the adsorption of alkane and alcohol after entering the pore. The results of these simulations will shed some light on LTA zeolites as catalysts and ion-exchangers.
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