2011 Student Scholarship Highlights

Walters, Diane '12

CO2 Preferential Adsorption Sites in MFI-Type Zeolites

This project studied CO2 adsorption in zeolites, silicon-based crystalline materials. Empty space in the zeolite crystal framework allows CO2 molecules to adsorb (adhere) to its attractive surface. This makes zeolites ideal for separating CO2 from other gases, which could be applied to the reduction of greenhouse gas emissions. Substituted aluminum atoms in the framework of zeolites and accompanying mobile, metallic cations drastically change adsorption of small alkanes in zeolites, but their effect on CO2 adsorption has not been studied extensively. Understanding on a molecular level how location and number of aluminum substitutions and cations affect the adsorption of CO2 could aid in the search for more useful zeolites. Using atomistic simulations of CO2 adsorption in MFI-type zeolites, we found that cations change the location and increase the number of preferential CO2 adsorption sites. Evenly spaced cations and low CO2 loading maximize the number of preferential sites in straight channels.

This work was supervised by Daniela Kohen

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